Molecule SMILES: OC12CC1OC2C1CC1
Rotational constants A, B, C (GHz): 2.66503, 1.41815, 1.2137
Dipole moment mu (Debye): 1.2404
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1104.7686
Zero-point vibrational energy (Hartree): 0.158514
Internal energy at 0 K (Hartree): -422.956244
Internal energy at 298.15 K (Hartree): -422.947977
Enthalpy at 298.15 K (Hartree): -422.947033
Free energy at 298.15 K (Hartree): -422.989221
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -1817.8634525681
Atomization energy at 298.15 K (kcal/mol): -1829.562730364
Atomization enthalpy at 298.15 K (kcal/mol): -1840.231638382
Atomization free energy at 298.15 K (kcal/mol): -1689.045895012