Molecule SMILES: CC1(O)C2OC1C1CC21
Rotational constants A, B, C (GHz): 2.86488, 1.83234, 1.43769
Dipole moment mu (Debye): 1.5416
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 960.9032
Zero-point vibrational energy (Hartree): 0.159545
Internal energy at 0 K (Hartree): -422.966683
Internal energy at 298.15 K (Hartree): -422.959028
Enthalpy at 298.15 K (Hartree): -422.958084
Free energy at 298.15 K (Hartree): -422.998137
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1824.414019019
Atomization energy at 298.15 K (kcal/mol): -1836.497332323
Atomization enthalpy at 298.15 K (kcal/mol): -1847.166240341
Atomization free energy at 298.15 K (kcal/mol): -1694.640765256