Molecule SMILES: CCC12OC1C1CC21O
Rotational constants A, B, C (GHz): 2.47504, 1.65215, 1.2031
Dipole moment mu (Debye): 1.1077
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1087.0628
Zero-point vibrational energy (Hartree): 0.157166
Internal energy at 0 K (Hartree): -422.947905
Internal energy at 298.15 K (Hartree): -422.939283
Enthalpy at 298.15 K (Hartree): -422.938339
Free energy at 298.15 K (Hartree): -422.980789
Heat capacity at 298.15 K (cal/mol K): 33.729
Atomization energy at 0 K (kcal/mol): -1812.6306550171
Atomization energy at 298.15 K (kcal/mol): -1824.107167118
Atomization enthalpy at 298.15 K (kcal/mol): -1834.776075136
Atomization free energy at 298.15 K (kcal/mol): -1683.754739124