Molecule SMILES: C1OC1C1=CC2CC2C1
Rotational constants A, B, C (GHz): 4.499, 1.04173, 0.97117
Dipole moment mu (Debye): 1.7584
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1261.0641
Zero-point vibrational energy (Hartree): 0.160465
Internal energy at 0 K (Hartree): -385.865745
Internal energy at 298.15 K (Hartree): -385.858068
Enthalpy at 298.15 K (Hartree): -385.857124
Free energy at 298.15 K (Hartree): -385.89838
Heat capacity at 298.15 K (cal/mol K): 30.046
Atomization energy at 0 K (kcal/mol): -1897.7503683401
Atomization energy at 298.15 K (kcal/mol): -1909.8205039551
Atomization enthalpy at 298.15 K (kcal/mol): -1920.489411973
Atomization free energy at 298.15 K (kcal/mol): -1768.974226378