Molecule SMILES: CC1C2CNC(=O)C12O
Rotational constants A, B, C (GHz): 2.0838, 1.76442, 1.43917
Dipole moment mu (Debye): 3.4835
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1015.6251
Zero-point vibrational energy (Hartree): 0.148155
Internal energy at 0 K (Hartree): -439.117696
Internal energy at 298.15 K (Hartree): -439.109196
Enthalpy at 298.15 K (Hartree): -439.108252
Free energy at 298.15 K (Hartree): -439.150395
Heat capacity at 298.15 K (cal/mol K): 32.517
Atomization energy at 0 K (kcal/mol): -1770.5718642921
Atomization energy at 298.15 K (kcal/mol): -1781.2357522381
Atomization enthalpy at 298.15 K (kcal/mol): -1791.311664251
Atomization free energy at 298.15 K (kcal/mol): -1647.957233201