Molecule SMILES: OC1C2C=CC3CC3C12
Rotational constants A, B, C (GHz): 2.46858, 1.83103, 1.54791
Dipole moment mu (Debye): 1.4546
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 957.4756
Zero-point vibrational energy (Hartree): 0.16192
Internal energy at 0 K (Hartree): -385.868066
Internal energy at 298.15 K (Hartree): -385.86079
Enthalpy at 298.15 K (Hartree): -385.859846
Free energy at 298.15 K (Hartree): -385.899324
Heat capacity at 298.15 K (cal/mol K): 30.297
Atomization energy at 0 K (kcal/mol): -1899.206816729
Atomization energy at 298.15 K (kcal/mol): -1911.5285834531
Atomization enthalpy at 298.15 K (kcal/mol): -1922.197491471
Atomization free energy at 298.15 K (kcal/mol): -1769.5665948741