Molecule SMILES: OC1C=C2C3C4C3C2C14
Rotational constants A, B, C (GHz): 3.80947, 1.65614, 1.53853
Dipole moment mu (Debye): 2.1069
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 891.9711
Zero-point vibrational energy (Hartree): 0.136777
Internal energy at 0 K (Hartree): -384.556986
Internal energy at 298.15 K (Hartree): -384.550511
Enthalpy at 298.15 K (Hartree): -384.549566
Free energy at 298.15 K (Hartree): -384.587487
Heat capacity at 298.15 K (cal/mol K): 27.627
Atomization energy at 0 K (kcal/mol): -1704.343936923
Atomization energy at 298.15 K (kcal/mol): -1715.3912328681
Atomization enthalpy at 298.15 K (kcal/mol): -1724.873521367
Atomization free energy at 298.15 K (kcal/mol): -1587.5996525271