Molecule SMILES: CC1OC2CC2(C)C=C1
Rotational constants A, B, C (GHz): 3.32848, 1.29396, 1.0902
Dipole moment mu (Debye): 1.1782
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1205.0016
Zero-point vibrational energy (Hartree): 0.18213
Internal energy at 0 K (Hartree): -387.088008
Internal energy at 298.15 K (Hartree): -387.07929
Enthalpy at 298.15 K (Hartree): -387.078345
Free energy at 298.15 K (Hartree): -387.120897
Heat capacity at 298.15 K (cal/mol K): 34.363
Atomization energy at 0 K (kcal/mol): -2036.8797812931
Atomization energy at 298.15 K (kcal/mol): -2050.073785527
Atomization enthalpy at 298.15 K (kcal/mol): -2061.928058046
Atomization free energy at 298.15 K (kcal/mol): -1894.892064845