Molecule SMILES: C1CC1C1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.21314, 1.17876, 1.11011
Dipole moment mu (Debye): 1.5907
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1155.255
Zero-point vibrational energy (Hartree): 0.160221
Internal energy at 0 K (Hartree): -385.802112
Internal energy at 298.15 K (Hartree): -385.794884
Enthalpy at 298.15 K (Hartree): -385.79394
Free energy at 298.15 K (Hartree): -385.834151
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -1857.8200881431
Atomization energy at 298.15 K (kcal/mol): -1870.1719752991
Atomization enthalpy at 298.15 K (kcal/mol): -1880.840883317
Atomization free energy at 298.15 K (kcal/mol): -1728.6699508171