Molecule SMILES: O1C2C3C=CC2C13
Rotational constants A, B, C (GHz): 6.61065, 3.10886, 2.72979
Dipole moment mu (Debye): 1.808
Isotropic polarizability alpha (Bohr^3): 56.73
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 527.1597
Zero-point vibrational energy (Hartree): 0.102997
Internal energy at 0 K (Hartree): -307.232824
Internal energy at 298.15 K (Hartree): -307.228142
Enthalpy at 298.15 K (Hartree): -307.227197
Free energy at 298.15 K (Hartree): -307.260867
Heat capacity at 298.15 K (cal/mol K): 19.563
Atomization energy at 0 K (kcal/mol): -1308.968086275
Atomization energy at 298.15 K (kcal/mol): -1317.585039863
Atomization enthalpy at 298.15 K (kcal/mol): -1324.69659936
Atomization free energy at 298.15 K (kcal/mol): -1222.306583339