Molecule SMILES: OC1C=CC2CC3C2C13
Rotational constants A, B, C (GHz): 2.62296, 1.84858, 1.46083
Dipole moment mu (Debye): 1.9384
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 961.4563
Zero-point vibrational energy (Hartree): 0.162065
Internal energy at 0 K (Hartree): -385.863702
Internal energy at 298.15 K (Hartree): -385.856482
Enthalpy at 298.15 K (Hartree): -385.855538
Free energy at 298.15 K (Hartree): -385.895093
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1896.468367453
Atomization energy at 298.15 K (kcal/mol): -1908.8252746811
Atomization enthalpy at 298.15 K (kcal/mol): -1919.494182699
Atomization free energy at 298.15 K (kcal/mol): -1766.911604295