Molecule SMILES: COC1C2C(C)CC12O
Rotational constants A, B, C (GHz): 1.86861, 1.69595, 1.10376
Dipole moment mu (Debye): 1.7208
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1202.7752
Zero-point vibrational energy (Hartree): 0.180548
Internal energy at 0 K (Hartree): -424.181205
Internal energy at 298.15 K (Hartree): -424.171496
Enthalpy at 298.15 K (Hartree): -424.170552
Free energy at 298.15 K (Hartree): -424.215376
Heat capacity at 298.15 K (cal/mol K): 36.269
Atomization energy at 0 K (kcal/mol): -1958.685884803
Atomization energy at 298.15 K (kcal/mol): -1971.257400109
Atomization enthalpy at 298.15 K (kcal/mol): -1983.112300137
Atomization free energy at 298.15 K (kcal/mol): -1817.2466112211