Molecule SMILES: CC1CC1COCCO
Rotational constants A, B, C (GHz): 3.89288, 0.64245, 0.60491
Dipole moment mu (Debye): 2.3984
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1936.5412
Zero-point vibrational energy (Hartree): 0.204337
Internal energy at 0 K (Hartree): -425.40082
Internal energy at 298.15 K (Hartree): -425.390227
Enthalpy at 298.15 K (Hartree): -425.389282
Free energy at 298.15 K (Hartree): -425.437828
Heat capacity at 298.15 K (cal/mol K): 37.962
Atomization energy at 0 K (kcal/mol): -2096.1536539241
Atomization energy at 298.15 K (kcal/mol): -2109.947556762
Atomization enthalpy at 298.15 K (kcal/mol): -2122.987821291
Atomization free energy at 298.15 K (kcal/mol): -1943.1236616031