Molecule SMILES: COC1(CCC1)C=O
Rotational constants A, B, C (GHz): 2.651, 1.96601, 1.47703
Dipole moment mu (Debye): 1.7201
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 932.5515
Zero-point vibrational energy (Hartree): 0.151782
Internal energy at 0 K (Hartree): -384.927962
Internal energy at 298.15 K (Hartree): -384.91946
Enthalpy at 298.15 K (Hartree): -384.918516
Free energy at 298.15 K (Hartree): -384.960942
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1703.964293978
Atomization energy at 298.15 K (kcal/mol): -1714.626926906
Atomization enthalpy at 298.15 K (kcal/mol): -1724.703466428
Atomization free energy at 298.15 K (kcal/mol): -1584.275737354