Molecule SMILES: C[NH2+]C(CO)C([O-])=O
Rotational constants A, B, C (GHz): 2.45286, 1.80414, 1.20932
Dipole moment mu (Debye): 3.9484
Isotropic polarizability alpha (Bohr^3): 60.61
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1018.2195
Zero-point vibrational energy (Hartree): 0.142138
Internal energy at 0 K (Hartree): -438.160505
Internal energy at 298.15 K (Hartree): -438.151771
Enthalpy at 298.15 K (Hartree): -438.150827
Free energy at 298.15 K (Hartree): -438.194258
Heat capacity at 298.15 K (cal/mol K): 30.947
Atomization energy at 0 K (kcal/mol): -1564.6070952581
Atomization energy at 298.15 K (kcal/mol): -1574.234338336
Atomization enthalpy at 298.15 K (kcal/mol): -1583.7178818531
Atomization free energy at 298.15 K (kcal/mol): -1451.524953386