Molecule SMILES: CC1(CC1O)C1CC1O
Rotational constants A, B, C (GHz): 2.69928, 1.21581, 0.9837
Dipole moment mu (Debye): 2.034
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1271.0369
Zero-point vibrational energy (Hartree): 0.180574
Internal energy at 0 K (Hartree): -424.184824
Internal energy at 298.15 K (Hartree): -424.175051
Enthalpy at 298.15 K (Hartree): -424.174107
Free energy at 298.15 K (Hartree): -424.219082
Heat capacity at 298.15 K (cal/mol K): 37.388
Atomization energy at 0 K (kcal/mol): -1960.9568398741
Atomization energy at 298.15 K (kcal/mol): -1973.488194604
Atomization enthalpy at 298.15 K (kcal/mol): -1985.343094632
Atomization free energy at 298.15 K (kcal/mol): -1819.572159575