Molecule SMILES: CC1CC2(O)C1C2(C)O
Rotational constants A, B, C (GHz): 2.46616, 1.3535, 1.1364
Dipole moment mu (Debye): 1.9462
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1199.5994
Zero-point vibrational energy (Hartree): 0.180329
Internal energy at 0 K (Hartree): -424.196091
Internal energy at 298.15 K (Hartree): -424.186547
Enthalpy at 298.15 K (Hartree): -424.185602
Free energy at 298.15 K (Hartree): -424.229441
Heat capacity at 298.15 K (cal/mol K): 37.365
Atomization energy at 0 K (kcal/mol): -1968.0269837771
Atomization energy at 298.15 K (kcal/mol): -1980.7020380681
Atomization enthalpy at 298.15 K (kcal/mol): -1992.5563105871
Atomization free energy at 298.15 K (kcal/mol): -1826.072525306