Molecule SMILES: CC1OC2C=CC(C)C12
Rotational constants A, B, C (GHz): 2.26335, 1.79134, 1.28378
Dipole moment mu (Debye): 1.875
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1079.4743
Zero-point vibrational energy (Hartree): 0.183718
Internal energy at 0 K (Hartree): -387.086558
Internal energy at 298.15 K (Hartree): -387.078304
Enthalpy at 298.15 K (Hartree): -387.07736
Free energy at 298.15 K (Hartree): -387.119046
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -2035.9698932431
Atomization energy at 298.15 K (kcal/mol): -2049.455061653
Atomization enthalpy at 298.15 K (kcal/mol): -2061.309961681
Atomization free energy at 298.15 K (kcal/mol): -1893.730545686