Molecule SMILES: OCC12CC1(O)CC2
Rotational constants A, B, C (GHz): 3.3494, 1.61617, 1.34735
Dipole moment mu (Debye): 0.766
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 969.3151
Zero-point vibrational energy (Hartree): 0.15281
Internal energy at 0 K (Hartree): -384.900354
Internal energy at 298.15 K (Hartree): -384.892007
Enthalpy at 298.15 K (Hartree): -384.891063
Free energy at 298.15 K (Hartree): -384.933061
Heat capacity at 298.15 K (cal/mol K): 31.268
Atomization energy at 0 K (kcal/mol): -1686.6400255061
Atomization energy at 298.15 K (kcal/mol): -1697.3999223291
Atomization enthalpy at 298.15 K (kcal/mol): -1707.476461851
Atomization free energy at 298.15 K (kcal/mol): -1566.780158925