Molecule SMILES: COC12CC1C1C(C)C21
Rotational constants A, B, C (GHz): 3.38665, 1.20811, 1.12438
Dipole moment mu (Debye): 1.2919
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1206.842
Zero-point vibrational energy (Hartree): 0.181286
Internal energy at 0 K (Hartree): -386.995641
Internal energy at 298.15 K (Hartree): -386.986652
Enthalpy at 298.15 K (Hartree): -386.985708
Free energy at 298.15 K (Hartree): -387.029266
Heat capacity at 298.15 K (cal/mol K): 34.518
Atomization energy at 0 K (kcal/mol): -1978.91865749
Atomization energy at 298.15 K (kcal/mol): -1991.942606785
Atomization enthalpy at 298.15 K (kcal/mol): -2003.797506813
Atomization free energy at 298.15 K (kcal/mol): -1837.3927876661