Molecule SMILES: O=C1C=C2C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.19583, 1.70167, 1.51224
Dipole moment mu (Debye): 4.1767
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1498
Electronic spatial extent r2 (Bohr^2): 856.6113
Zero-point vibrational energy (Hartree): 0.113716
Internal energy at 0 K (Hartree): -383.389204
Internal energy at 298.15 K (Hartree): -383.383324
Enthalpy at 298.15 K (Hartree): -383.38238
Free energy at 298.15 K (Hartree): -383.419195
Heat capacity at 298.15 K (cal/mol K): 25.008
Atomization energy at 0 K (kcal/mol): -1599.4018417991
Atomization energy at 298.15 K (kcal/mol): -1609.045400111
Atomization enthalpy at 298.15 K (kcal/mol): -1617.342324109
Atomization free energy at 298.15 K (kcal/mol): -1495.708489585