Molecule SMILES: C1C2CC11OC1CC=C2
Rotational constants A, B, C (GHz): 2.40382, 2.19341, 1.44987
Dipole moment mu (Debye): 2.0947
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 940.5582
Zero-point vibrational energy (Hartree): 0.161991
Internal energy at 0 K (Hartree): -385.845082
Internal energy at 298.15 K (Hartree): -385.838401
Enthalpy at 298.15 K (Hartree): -385.837457
Free energy at 298.15 K (Hartree): -385.875556
Heat capacity at 298.15 K (cal/mol K): 28.852
Atomization energy at 0 K (kcal/mol): -1884.784149873
Atomization energy at 298.15 K (kcal/mol): -1897.479284452
Atomization enthalpy at 298.15 K (kcal/mol): -1908.14819247
Atomization free energy at 298.15 K (kcal/mol): -1754.6519609621