Molecule SMILES: CCC12OC1CC21CC1
Rotational constants A, B, C (GHz): 2.13175, 1.63896, 1.20927
Dipole moment mu (Debye): 1.8426
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1148.6967
Zero-point vibrational energy (Hartree): 0.18135
Internal energy at 0 K (Hartree): -387.04299
Internal energy at 298.15 K (Hartree): -387.034115
Enthalpy at 298.15 K (Hartree): -387.033171
Free energy at 298.15 K (Hartree): -387.076431
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -2008.630581131
Atomization energy at 298.15 K (kcal/mol): -2021.726066452
Atomization enthalpy at 298.15 K (kcal/mol): -2033.58096648
Atomization free energy at 298.15 K (kcal/mol): -1866.989249651