Molecule SMILES: CC1C23COC12C=CC3
Rotational constants A, B, C (GHz): 2.8397, 1.62531, 1.52322
Dipole moment mu (Debye): 1.8335
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 987.4346
Zero-point vibrational energy (Hartree): 0.160303
Internal energy at 0 K (Hartree): -385.841491
Internal energy at 298.15 K (Hartree): -385.83398
Enthalpy at 298.15 K (Hartree): -385.833036
Free energy at 298.15 K (Hartree): -385.872928
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1882.5307650541
Atomization energy at 298.15 K (kcal/mol): -1894.7050671631
Atomization enthalpy at 298.15 K (kcal/mol): -1905.373975181
Atomization free energy at 298.15 K (kcal/mol): -1753.00286731