Molecule SMILES: NC(=O)C1C2CCC12O
Rotational constants A, B, C (GHz): 2.67897, 1.35502, 1.11811
Dipole moment mu (Debye): 2.8083
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1136.0945
Zero-point vibrational energy (Hartree): 0.147481
Internal energy at 0 K (Hartree): -439.08527
Internal energy at 298.15 K (Hartree): -439.076517
Enthalpy at 298.15 K (Hartree): -439.075573
Free energy at 298.15 K (Hartree): -439.118753
Heat capacity at 298.15 K (cal/mol K): 33.509
Atomization energy at 0 K (kcal/mol): -1750.224257458
Atomization energy at 298.15 K (kcal/mol): -1760.729385627
Atomization enthalpy at 298.15 K (kcal/mol): -1770.80529764
Atomization free energy at 298.15 K (kcal/mol): -1628.1015934231