Molecule SMILES: CC1N2CC(=O)C12CO
Rotational constants A, B, C (GHz): 2.46648, 1.45741, 1.17461
Dipole moment mu (Debye): 3.3423
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1117.771
Zero-point vibrational energy (Hartree): 0.146414
Internal energy at 0 K (Hartree): -439.052793
Internal energy at 298.15 K (Hartree): -439.043958
Enthalpy at 298.15 K (Hartree): -439.043014
Free energy at 298.15 K (Hartree): -439.08631
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1729.8446476651
Atomization energy at 298.15 K (kcal/mol): -1740.298320096
Atomization enthalpy at 298.15 K (kcal/mol): -1750.374232109
Atomization free energy at 298.15 K (kcal/mol): -1607.743318936