Molecule SMILES: CC12OCC1CC1CC21
Rotational constants A, B, C (GHz): 2.42699, 1.76204, 1.5364
Dipole moment mu (Debye): 1.7666
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1007.3854
Zero-point vibrational energy (Hartree): 0.184067
Internal energy at 0 K (Hartree): -387.078804
Internal energy at 298.15 K (Hartree): -387.071023
Enthalpy at 298.15 K (Hartree): -387.070079
Free energy at 298.15 K (Hartree): -387.110659
Heat capacity at 298.15 K (cal/mol K): 31.728
Atomization energy at 0 K (kcal/mol): -2031.104188457
Atomization energy at 298.15 K (kcal/mol): -2044.8861686241
Atomization enthalpy at 298.15 K (kcal/mol): -2056.741068652
Atomization free energy at 298.15 K (kcal/mol): -1888.467627703