Molecule SMILES: COC1C2CC2(C)C1=O
Rotational constants A, B, C (GHz): 3.05795, 1.28859, 1.01324
Dipole moment mu (Debye): 2.2138
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1222.3152
Zero-point vibrational energy (Hartree): 0.157242
Internal energy at 0 K (Hartree): -423.009709
Internal energy at 298.15 K (Hartree): -423.000356
Enthalpy at 298.15 K (Hartree): -422.999412
Free energy at 298.15 K (Hartree): -423.044062
Heat capacity at 298.15 K (cal/mol K): 33.772
Atomization energy at 0 K (kcal/mol): -1851.4132212531
Atomization energy at 298.15 K (kcal/mol): -1862.4310242751
Atomization enthalpy at 298.15 K (kcal/mol): -1873.099932293
Atomization free energy at 298.15 K (kcal/mol): -1723.459116081