Molecule SMILES: C1OC1C12CC1C=CC2
Rotational constants A, B, C (GHz): 4.01243, 1.23192, 1.09336
Dipole moment mu (Debye): 1.636
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1141.3613
Zero-point vibrational energy (Hartree): 0.160333
Internal energy at 0 K (Hartree): -385.863777
Internal energy at 298.15 K (Hartree): -385.856195
Enthalpy at 298.15 K (Hartree): -385.855251
Free energy at 298.15 K (Hartree): -385.895931
Heat capacity at 298.15 K (cal/mol K): 30.109
Atomization energy at 0 K (kcal/mol): -1896.5154306281
Atomization energy at 298.15 K (kcal/mol): -1908.645179598
Atomization enthalpy at 298.15 K (kcal/mol): -1919.314087616
Atomization free energy at 298.15 K (kcal/mol): -1767.4374568371