Molecule SMILES: C1OC1C12CC1CC=C2
Rotational constants A, B, C (GHz): 3.9983, 1.21938, 1.08684
Dipole moment mu (Debye): 1.5177
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1153.544
Zero-point vibrational energy (Hartree): 0.160332
Internal energy at 0 K (Hartree): -385.863776
Internal energy at 298.15 K (Hartree): -385.856158
Enthalpy at 298.15 K (Hartree): -385.855214
Free energy at 298.15 K (Hartree): -385.896008
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1896.514803119
Atomization energy at 298.15 K (kcal/mol): -1908.621961765
Atomization enthalpy at 298.15 K (kcal/mol): -1919.290869783
Atomization free energy at 298.15 K (kcal/mol): -1767.48577503