Molecule SMILES: COC1CC1C(C)C=O
Rotational constants A, B, C (GHz): 2.41951, 1.05302, 0.90098
Dipole moment mu (Debye): 3.6741
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1402.9195
Zero-point vibrational energy (Hartree): 0.179142
Internal energy at 0 K (Hartree): -424.208859
Internal energy at 298.15 K (Hartree): -424.198404
Enthalpy at 298.15 K (Hartree): -424.19746
Free energy at 298.15 K (Hartree): -424.24537
Heat capacity at 298.15 K (cal/mol K): 36.799
Atomization energy at 0 K (kcal/mol): -1976.0390186891
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): -1836.0681161671