Molecule SMILES: COC1C(C)C(C)C1=O
Rotational constants A, B, C (GHz): 2.518, 1.30282, 0.99073
Dipole moment mu (Debye): 2.1734
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1284.6241
Zero-point vibrational energy (Hartree): 0.179805
Internal energy at 0 K (Hartree): -424.227797
Internal energy at 298.15 K (Hartree): -424.217525
Enthalpy at 298.15 K (Hartree): -424.216581
Free energy at 298.15 K (Hartree): -424.263093
Heat capacity at 298.15 K (cal/mol K): 36.742
Atomization energy at 0 K (kcal/mol): -1987.9227841311
Atomization energy at 298.15 K (kcal/mol): -2000.1410118701
Atomization enthalpy at 298.15 K (kcal/mol): -2011.995911898
Atomization free energy at 298.15 K (kcal/mol): -1847.1894581741