Molecule SMILES: OC1CC(C1)NC=O
Rotational constants A, B, C (GHz): 5.12107, 1.02621, 0.98982
Dipole moment mu (Debye): 3.1662
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1192.5638
Zero-point vibrational energy (Hartree): 0.141949
Internal energy at 0 K (Hartree): -401.007259
Internal energy at 298.15 K (Hartree): -400.998944
Enthalpy at 298.15 K (Hartree): -400.998
Free energy at 298.15 K (Hartree): -401.040922
Heat capacity at 298.15 K (cal/mol K): 29.943
Atomization energy at 0 K (kcal/mol): -1605.119703807
Atomization energy at 298.15 K (kcal/mol): -1615.0105006651
Atomization enthalpy at 298.15 K (kcal/mol): -1624.494044182
Atomization free energy at 298.15 K (kcal/mol): -1492.2371097971