Molecule SMILES: OC12C=CC3=CCC1C23
Rotational constants A, B, C (GHz): 2.87453, 2.00087, 1.39655
Dipole moment mu (Debye): 1.7588
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 922.8486
Zero-point vibrational energy (Hartree): 0.136565
Internal energy at 0 K (Hartree): -384.617929
Internal energy at 298.15 K (Hartree): -384.610984
Enthalpy at 298.15 K (Hartree): -384.61004
Free energy at 298.15 K (Hartree): -384.648647
Heat capacity at 298.15 K (cal/mol K): 29.039
Atomization energy at 0 K (kcal/mol): -1742.5862179101
Atomization energy at 298.15 K (kcal/mol): -1753.3385846251
Atomization enthalpy at 298.15 K (kcal/mol): -1762.821500633
Atomization free energy at 298.15 K (kcal/mol): -1625.9781029671