Molecule SMILES: CC(CC1C[NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 2.79294, 1.12689, 0.86648
Dipole moment mu (Debye): 6.7593
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1352.4645
Zero-point vibrational energy (Hartree): 0.171063
Internal energy at 0 K (Hartree): -440.304579
Internal energy at 298.15 K (Hartree): -440.295409
Enthalpy at 298.15 K (Hartree): -440.294465
Free energy at 298.15 K (Hartree): -440.33899
Heat capacity at 298.15 K (cal/mol K): 33.982
Atomization energy at 0 K (kcal/mol): -1887.5000088251
Atomization energy at 298.15 K (kcal/mol): -1899.5205712291
Atomization enthalpy at 298.15 K (kcal/mol): -1910.782475252
Atomization free energy at 298.15 K (kcal/mol): -1752.5887113701