Molecule SMILES: C1CC(C1)NC(=O)C=O
Rotational constants A, B, C (GHz): 3.59226, 0.84548, 0.76766
Dipole moment mu (Debye): 2.3889
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1508.9253
Zero-point vibrational energy (Hartree): 0.147413
Internal energy at 0 K (Hartree): -439.113717
Internal energy at 298.15 K (Hartree): -439.104805
Enthalpy at 298.15 K (Hartree): -439.103861
Free energy at 298.15 K (Hartree): -439.148756
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1768.075005981
Atomization energy at 298.15 K (kcal/mol): -1778.480360219
Atomization enthalpy at 298.15 K (kcal/mol): -1788.556272232
Atomization free energy at 298.15 K (kcal/mol): -1646.92874595