Molecule SMILES: OC1C2C3C=CC2C13
Rotational constants A, B, C (GHz): 5.69568, 1.83024, 1.66188
Dipole moment mu (Debye): 1.3564
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 790.2632
Zero-point vibrational energy (Hartree): 0.132032
Internal energy at 0 K (Hartree): -346.539877
Internal energy at 298.15 K (Hartree): -346.533848
Enthalpy at 298.15 K (Hartree): -346.532904
Free energy at 298.15 K (Hartree): -346.56956
Heat capacity at 298.15 K (cal/mol K): 25.127
Atomization energy at 0 K (kcal/mol): -1597.45593639
Atomization energy at 298.15 K (kcal/mol): -1607.893921096
Atomization enthalpy at 298.15 K (kcal/mol): -1616.784468608
Atomization free energy at 298.15 K (kcal/mol): -1489.3254680371