Molecule SMILES: O=C1C=CC2=CCCC12
Rotational constants A, B, C (GHz): 3.09838, 1.60263, 1.10087
Dipole moment mu (Debye): 3.3943
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1065.0556
Zero-point vibrational energy (Hartree): 0.138459
Internal energy at 0 K (Hartree): -384.735832
Internal energy at 298.15 K (Hartree): -384.728865
Enthalpy at 298.15 K (Hartree): -384.72792
Free energy at 298.15 K (Hartree): -384.767228
Heat capacity at 298.15 K (cal/mol K): 27.7
Atomization energy at 0 K (kcal/mol): -1816.5714115371
Atomization energy at 298.15 K (kcal/mol): -1827.3099730541
Atomization enthalpy at 298.15 K (kcal/mol): -1836.792261553
Atomization free energy at 298.15 K (kcal/mol): -1700.388747696