Molecule SMILES: COC1CCC1C(C)=O
Rotational constants A, B, C (GHz): 2.13272, 1.42276, 1.0315
Dipole moment mu (Debye): 3.0261
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1260.9672
Zero-point vibrational energy (Hartree): 0.180334
Internal energy at 0 K (Hartree): -424.229271
Internal energy at 298.15 K (Hartree): -424.219292
Enthalpy at 298.15 K (Hartree): -424.218347
Free energy at 298.15 K (Hartree): -424.26471
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -1988.8477323971
Atomization energy at 298.15 K (kcal/mol): -2001.2498202731
Atomization enthalpy at 298.15 K (kcal/mol): -2013.104092792
Atomization free energy at 298.15 K (kcal/mol): -1848.204140227