Molecule SMILES: O=C1C=C2C=CC3C1C23
Rotational constants A, B, C (GHz): 3.57467, 1.69252, 1.42797
Dipole moment mu (Debye): 4.0727
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 898.2969
Zero-point vibrational energy (Hartree): 0.11423
Internal energy at 0 K (Hartree): -383.456248
Internal energy at 298.15 K (Hartree): -383.449972
Enthalpy at 298.15 K (Hartree): -383.449028
Free energy at 298.15 K (Hartree): -383.486703
Heat capacity at 298.15 K (cal/mol K): 25.778
Atomization energy at 0 K (kcal/mol): -1641.4725551951
Atomization energy at 298.15 K (kcal/mol): -1650.867619943
Atomization enthalpy at 298.15 K (kcal/mol): -1659.164543941
Atomization free energy at 298.15 K (kcal/mol): -1538.070367157