Molecule SMILES: O=C1C=C2CC3C2C13
Rotational constants A, B, C (GHz): 4.75633, 2.12595, 1.78837
Dipole moment mu (Debye): 4.0067
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 730.0991
Zero-point vibrational energy (Hartree): 0.108063
Internal energy at 0 K (Hartree): -345.326505
Internal energy at 298.15 K (Hartree): -345.320823
Enthalpy at 298.15 K (Hartree): -345.319879
Free energy at 298.15 K (Hartree): -345.356069
Heat capacity at 298.15 K (cal/mol K): 23.133
Atomization energy at 0 K (kcal/mol): -1463.905705956
Atomization energy at 298.15 K (kcal/mol): -1472.784330797
Atomization enthalpy at 298.15 K (kcal/mol): -1480.488886299
Atomization free energy at 298.15 K (kcal/mol): -1369.071525804