Molecule SMILES: CCOC12CC1C(O)C2
Rotational constants A, B, C (GHz): 4.91764, 0.83196, 0.79224
Dipole moment mu (Debye): 1.5768
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1523.0444
Zero-point vibrational energy (Hartree): 0.180814
Internal energy at 0 K (Hartree): -424.186257
Internal energy at 298.15 K (Hartree): -424.176707
Enthalpy at 298.15 K (Hartree): -424.175763
Free energy at 298.15 K (Hartree): -424.221122
Heat capacity at 298.15 K (cal/mol K): 35.56
Atomization energy at 0 K (kcal/mol): -1961.8560602711
Atomization energy at 298.15 K (kcal/mol): -1974.5273495081
Atomization enthalpy at 298.15 K (kcal/mol): -1986.382249536
Atomization free energy at 298.15 K (kcal/mol): -1820.852277935