Molecule SMILES: CC1CC(O)CNC1=O
Rotational constants A, B, C (GHz): 2.72915, 1.27288, 0.91311
Dipole moment mu (Debye): 3.4905
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1274.994
Zero-point vibrational energy (Hartree): 0.172199
Internal energy at 0 K (Hartree): -440.335638
Internal energy at 298.15 K (Hartree): -440.326598
Enthalpy at 298.15 K (Hartree): -440.325653
Free energy at 298.15 K (Hartree): -440.369359
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -1906.9898108561
Atomization energy at 298.15 K (kcal/mol): -1919.09194943
Atomization enthalpy at 298.15 K (kcal/mol): -1930.353225944
Atomization free energy at 298.15 K (kcal/mol): -1771.645532191