Molecule SMILES: CC1C2C3OC3C1C2C
Rotational constants A, B, C (GHz): 2.74683, 1.63271, 1.30949
Dipole moment mu (Debye): 2.0266
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1065.9348
Zero-point vibrational energy (Hartree): 0.183339
Internal energy at 0 K (Hartree): -387.040346
Internal energy at 298.15 K (Hartree): -387.032194
Enthalpy at 298.15 K (Hartree): -387.031249
Free energy at 298.15 K (Hartree): -387.073049
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -2006.971447335
Atomization energy at 298.15 K (kcal/mol): -2020.5206216631
Atomization enthalpy at 298.15 K (kcal/mol): -2032.374894182
Atomization free energy at 298.15 K (kcal/mol): -1864.8670142131