Molecule SMILES: OC12CC1C1(COC1)C2
Rotational constants A, B, C (GHz): 4.05875, 1.12007, 1.03703
Dipole moment mu (Debye): 2.5291
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1188.0745
Zero-point vibrational energy (Hartree): 0.158679
Internal energy at 0 K (Hartree): -422.964844
Internal energy at 298.15 K (Hartree): -422.956599
Enthalpy at 298.15 K (Hartree): -422.955654
Free energy at 298.15 K (Hartree): -422.997945
Heat capacity at 298.15 K (cal/mol K): 31.743
Atomization energy at 0 K (kcal/mol): -1823.2600299681
Atomization energy at 298.15 K (kcal/mol): -1834.973112962
Atomization enthalpy at 298.15 K (kcal/mol): -1845.641393471
Atomization free energy at 298.15 K (kcal/mol): -1694.520283528