Molecule SMILES: NC(=O)C1C2CC1C2O
Rotational constants A, B, C (GHz): 3.23291, 1.20334, 1.02536
Dipole moment mu (Debye): 3.8918
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1182.6593
Zero-point vibrational energy (Hartree): 0.147825
Internal energy at 0 K (Hartree): -439.060499
Internal energy at 298.15 K (Hartree): -439.051815
Enthalpy at 298.15 K (Hartree): -439.050871
Free energy at 298.15 K (Hartree): -439.094588
Heat capacity at 298.15 K (cal/mol K): 32.535
Atomization energy at 0 K (kcal/mol): -1734.680232019
Atomization energy at 298.15 K (kcal/mol): -1745.228658309
Atomization enthalpy at 298.15 K (kcal/mol): -1755.304570322
Atomization free energy at 298.15 K (kcal/mol): -1612.937838438