Molecule SMILES: C[NH2+]C(C(C)O)C([O-])=O
Rotational constants A, B, C (GHz): 1.87313, 1.45029, 0.97425
Dipole moment mu (Debye): 4.1073
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1278.616
Zero-point vibrational energy (Hartree): 0.169788
Internal energy at 0 K (Hartree): -477.452693
Internal energy at 298.15 K (Hartree): -477.442548
Enthalpy at 298.15 K (Hartree): -477.441604
Free energy at 298.15 K (Hartree): -477.488243
Heat capacity at 298.15 K (cal/mol K): 36.665
Atomization energy at 0 K (kcal/mol): -1843.7670240881
Atomization energy at 298.15 K (kcal/mol): -1855.175137708
Atomization enthalpy at 298.15 K (kcal/mol): -1866.4370417311
Atomization free energy at 298.15 K (kcal/mol): -1709.3144357121