Molecule SMILES: COC1(C)CCC1C=O
Rotational constants A, B, C (GHz): 2.16412, 1.33566, 1.07244
Dipole moment mu (Debye): 4.0156
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1248.1964
Zero-point vibrational energy (Hartree): 0.179603
Internal energy at 0 K (Hartree): -424.218178
Internal energy at 298.15 K (Hartree): -424.208175
Enthalpy at 298.15 K (Hartree): -424.207231
Free energy at 298.15 K (Hartree): -424.253345
Heat capacity at 298.15 K (cal/mol K): 36.338
Atomization energy at 0 K (kcal/mol): -1981.8867750601
Atomization energy at 298.15 K (kcal/mol): -1994.2738027201
Atomization enthalpy at 298.15 K (kcal/mol): -2006.128702748
Atomization free energy at 298.15 K (kcal/mol): -1841.0725004421