Molecule SMILES: COC1CCC(C1)C=O
Rotational constants A, B, C (GHz): 3.69934, 0.88085, 0.8172
Dipole moment mu (Debye): 3.8834
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1474.7348
Zero-point vibrational energy (Hartree): 0.18188
Internal energy at 0 K (Hartree): -424.242035
Internal energy at 298.15 K (Hartree): -424.232505
Enthalpy at 298.15 K (Hartree): -424.23156
Free energy at 298.15 K (Hartree): -424.277814
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -1996.8572572731
Atomization energy at 298.15 K (kcal/mol): -2009.54109669
Atomization enthalpy at 298.15 K (kcal/mol): -2021.395369209
Atomization free energy at 298.15 K (kcal/mol): -1856.427018163