Molecule SMILES: CC1OC2C3CC1C23C
Rotational constants A, B, C (GHz): 2.93997, 1.44786, 1.40107
Dipole moment mu (Debye): 1.5917
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1076.9341
Zero-point vibrational energy (Hartree): 0.183342
Internal energy at 0 K (Hartree): -387.072982
Internal energy at 298.15 K (Hartree): -387.064873
Enthalpy at 298.15 K (Hartree): -387.063929
Free energy at 298.15 K (Hartree): -387.105064
Heat capacity at 298.15 K (cal/mol K): 32.535
Atomization energy at 0 K (kcal/mol): -2027.4508310591
Atomization energy at 298.15 K (kcal/mol): -2041.026988274
Atomization enthalpy at 298.15 K (kcal/mol): -2052.881888302
Atomization free energy at 298.15 K (kcal/mol): -1884.956714848