Molecule SMILES: C1OC1C12CC(C1)C=C2
Rotational constants A, B, C (GHz): 3.7538, 1.28492, 1.21136
Dipole moment mu (Debye): 1.7518
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1091.0009
Zero-point vibrational energy (Hartree): 0.160475
Internal energy at 0 K (Hartree): -385.829147
Internal energy at 298.15 K (Hartree): -385.821868
Enthalpy at 298.15 K (Hartree): -385.820924
Free energy at 298.15 K (Hartree): -385.861021
Heat capacity at 298.15 K (cal/mol K): 29.532
Atomization energy at 0 K (kcal/mol): -1874.784793958
Atomization energy at 298.15 K (kcal/mol): -1887.1046781551
Atomization enthalpy at 298.15 K (kcal/mol): -1897.773586173
Atomization free energy at 298.15 K (kcal/mol): -1745.531117647