Molecule SMILES: CC1OC2C=C(C)CC12
Rotational constants A, B, C (GHz): 2.86474, 1.33127, 1.17397
Dipole moment mu (Debye): 2.0819
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1174.5669
Zero-point vibrational energy (Hartree): 0.183078
Internal energy at 0 K (Hartree): -387.099363
Internal energy at 298.15 K (Hartree): -387.090856
Enthalpy at 298.15 K (Hartree): -387.089912
Free energy at 298.15 K (Hartree): -387.132404
Heat capacity at 298.15 K (cal/mol K): 33.074
Atomization energy at 0 K (kcal/mol): -2044.005145988
Atomization energy at 298.15 K (kcal/mol): -2057.331554621
Atomization enthalpy at 298.15 K (kcal/mol): -2069.186454649
Atomization free energy at 298.15 K (kcal/mol): -1902.112810908