Molecule SMILES: OC1(CC1)C1C2COC12
Rotational constants A, B, C (GHz): 3.01166, 1.38571, 1.25403
Dipole moment mu (Debye): 0.8136
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1076.8042
Zero-point vibrational energy (Hartree): 0.158192
Internal energy at 0 K (Hartree): -422.949937
Internal energy at 298.15 K (Hartree): -422.941504
Enthalpy at 298.15 K (Hartree): -422.940559
Free energy at 298.15 K (Hartree): -422.983427
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1813.905753305
Atomization energy at 298.15 K (kcal/mol): -1825.500864607
Atomization enthalpy at 298.15 K (kcal/mol): -1836.169145116
Atomization free energy at 298.15 K (kcal/mol): -1685.4101078661