Molecule SMILES: COC1CC1CCC=O
Rotational constants A, B, C (GHz): 4.10304, 0.62435, 0.58059
Dipole moment mu (Debye): 3.841
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1921.8316
Zero-point vibrational energy (Hartree): 0.179578
Internal energy at 0 K (Hartree): -424.208774
Internal energy at 298.15 K (Hartree): -424.198404
Enthalpy at 298.15 K (Hartree): -424.19746
Free energy at 298.15 K (Hartree): -424.245808
Heat capacity at 298.15 K (cal/mol K): 36.011
Atomization energy at 0 K (kcal/mol): -1975.9856804241
Atomization energy at 298.15 K (kcal/mol): -1988.1424122811
Atomization enthalpy at 298.15 K (kcal/mol): -1999.997312309
Atomization free energy at 298.15 K (kcal/mol): -1836.3429651091