Molecule SMILES: CCNC(=O)C1CC1O
Rotational constants A, B, C (GHz): 4.07262, 0.83124, 0.77988
Dipole moment mu (Debye): 4.4637
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1545.9853
Zero-point vibrational energy (Hartree): 0.170331
Internal energy at 0 K (Hartree): -440.310703
Internal energy at 298.15 K (Hartree): -440.301023
Enthalpy at 298.15 K (Hartree): -440.300079
Free energy at 298.15 K (Hartree): -440.347064
Heat capacity at 298.15 K (cal/mol K): 35.425
Atomization energy at 0 K (kcal/mol): -1891.342873941
Atomization energy at 298.15 K (kcal/mol): -1903.043406755
Atomization enthalpy at 298.15 K (kcal/mol): -1914.305310778
Atomization free energy at 298.15 K (kcal/mol): -1757.655219036