Molecule SMILES: CC1(C)CC2OC2C=C1
Rotational constants A, B, C (GHz): 2.90988, 1.35795, 1.22726
Dipole moment mu (Debye): 2.053
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1134.2656
Zero-point vibrational energy (Hartree): 0.182721
Internal energy at 0 K (Hartree): -387.088748
Internal energy at 298.15 K (Hartree): -387.080249
Enthalpy at 298.15 K (Hartree): -387.079304
Free energy at 298.15 K (Hartree): -387.121358
Heat capacity at 298.15 K (cal/mol K): 33.958
Atomization energy at 0 K (kcal/mol): -2037.3441379531
Atomization energy at 298.15 K (kcal/mol): -2050.6755666581
Atomization enthalpy at 298.15 K (kcal/mol): -2062.529839177
Atomization free energy at 298.15 K (kcal/mol): -1895.181346494