Molecule SMILES: O=C1C=CC2CCC=C12
Rotational constants A, B, C (GHz): 3.12214, 1.5838, 1.09901
Dipole moment mu (Debye): 3.8584
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1071.0158
Zero-point vibrational energy (Hartree): 0.138588
Internal energy at 0 K (Hartree): -384.730696
Internal energy at 298.15 K (Hartree): -384.723745
Enthalpy at 298.15 K (Hartree): -384.722801
Free energy at 298.15 K (Hartree): -384.762024
Heat capacity at 298.15 K (cal/mol K): 27.634
Atomization energy at 0 K (kcal/mol): -1813.3485253131
Atomization energy at 298.15 K (kcal/mol): -1824.097126974
Atomization enthalpy at 298.15 K (kcal/mol): -1833.580042982
Atomization free energy at 298.15 K (kcal/mol): -1697.1231908601