Molecule SMILES: C1CC2C=CCC22OC12
Rotational constants A, B, C (GHz): 2.89616, 1.79349, 1.28777
Dipole moment mu (Debye): 1.7625
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1005.9655
Zero-point vibrational energy (Hartree): 0.161721
Internal energy at 0 K (Hartree): -385.897406
Internal energy at 298.15 K (Hartree): -385.890354
Enthalpy at 298.15 K (Hartree): -385.889409
Free energy at 298.15 K (Hartree): -385.928882
Heat capacity at 298.15 K (cal/mol K): 28.776
Atomization energy at 0 K (kcal/mol): -1917.6179307891
Atomization energy at 298.15 K (kcal/mol): -1930.0802595291
Atomization enthalpy at 298.15 K (kcal/mol): -1940.748540038
Atomization free energy at 298.15 K (kcal/mol): -1788.1145058961