Molecule SMILES: CC1NC(=O)C2CC12O
Rotational constants A, B, C (GHz): 2.48993, 1.56466, 1.16185
Dipole moment mu (Debye): 4.5158
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1087.1241
Zero-point vibrational energy (Hartree): 0.147802
Internal energy at 0 K (Hartree): -439.117907
Internal energy at 298.15 K (Hartree): -439.109457
Enthalpy at 298.15 K (Hartree): -439.108513
Free energy at 298.15 K (Hartree): -439.150551
Heat capacity at 298.15 K (cal/mol K): 32.765
Atomization energy at 0 K (kcal/mol): -1770.704268691
Atomization energy at 298.15 K (kcal/mol): -1781.399532087
Atomization enthalpy at 298.15 K (kcal/mol): -1791.4754441
Atomization free energy at 298.15 K (kcal/mol): -1648.055124605