Molecule SMILES: OC12C3C4C3C1C=CC24
Rotational constants A, B, C (GHz): 2.52554, 2.28335, 1.8377
Dipole moment mu (Debye): 1.0062
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 831.1241
Zero-point vibrational energy (Hartree): 0.137836
Internal energy at 0 K (Hartree): -384.63971
Internal energy at 298.15 K (Hartree): -384.633407
Enthalpy at 298.15 K (Hartree): -384.632463
Free energy at 298.15 K (Hartree): -384.669798
Heat capacity at 298.15 K (cal/mol K): 27.414
Atomization energy at 0 K (kcal/mol): -1756.253991439
Atomization energy at 298.15 K (kcal/mol): -1767.4092189321
Atomization enthalpy at 298.15 K (kcal/mol): -1776.89213494
Atomization free energy at 298.15 K (kcal/mol): -1639.2505458261