Molecule SMILES: CC1(CO1)C1CC1CO
Rotational constants A, B, C (GHz): 2.58312, 1.16363, 1.07587
Dipole moment mu (Debye): 2.5775
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1250.0717
Zero-point vibrational energy (Hartree): 0.180973
Internal energy at 0 K (Hartree): -424.183363
Internal energy at 298.15 K (Hartree): -424.173738
Enthalpy at 298.15 K (Hartree): -424.172794
Free energy at 298.15 K (Hartree): -424.218754
Heat capacity at 298.15 K (cal/mol K): 36.024
Atomization energy at 0 K (kcal/mol): -1960.0400492251
Atomization energy at 298.15 K (kcal/mol): -1972.6642752871
Atomization enthalpy at 298.15 K (kcal/mol): -1984.519175315
Atomization free energy at 298.15 K (kcal/mol): -1819.366336623