Molecule SMILES: OC1C2C3C4C=CC13C24
Rotational constants A, B, C (GHz): 3.83492, 1.65169, 1.40504
Dipole moment mu (Debye): 1.3901
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 926.0379
Zero-point vibrational energy (Hartree): 0.137157
Internal energy at 0 K (Hartree): -384.574627
Internal energy at 298.15 K (Hartree): -384.568209
Enthalpy at 298.15 K (Hartree): -384.567264
Free energy at 298.15 K (Hartree): -384.604978
Heat capacity at 298.15 K (cal/mol K): 27.444
Atomization energy at 0 K (kcal/mol): -1715.4138231921
Atomization energy at 298.15 K (kcal/mol): -1726.4968871501
Atomization enthalpy at 298.15 K (kcal/mol): -1735.979175649
Atomization free energy at 298.15 K (kcal/mol): -1598.575412446