Molecule SMILES: COC1CCC1CC=O
Rotational constants A, B, C (GHz): 3.15377, 0.89686, 0.76912
Dipole moment mu (Debye): 3.4224
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1525.5384
Zero-point vibrational energy (Hartree): 0.180346
Internal energy at 0 K (Hartree): -424.21459
Internal energy at 298.15 K (Hartree): -424.204608
Enthalpy at 298.15 K (Hartree): -424.203664
Free energy at 298.15 K (Hartree): -424.25104
Heat capacity at 298.15 K (cal/mol K): 35.025
Atomization energy at 0 K (kcal/mol): -1979.6352727681
Atomization energy at 298.15 K (kcal/mol): -1992.0354781171
Atomization enthalpy at 298.15 K (kcal/mol): -2003.890378145
Atomization free energy at 298.15 K (kcal/mol): -1839.6260921971