Molecule SMILES: C1C2C3C4=CCC13C24
Rotational constants A, B, C (GHz): 3.87796, 2.89343, 2.16287
Dipole moment mu (Debye): 1.4299
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1496
Electronic spatial extent r2 (Bohr^2): 674.6492
Zero-point vibrational energy (Hartree): 0.131068
Internal energy at 0 K (Hartree): -309.315799
Internal energy at 298.15 K (Hartree): -309.310015
Enthalpy at 298.15 K (Hartree): -309.309071
Free energy at 298.15 K (Hartree): -309.344989
Heat capacity at 298.15 K (cal/mol K): 24.754
Atomization energy at 0 K (kcal/mol): -1593.5208274511
Atomization energy at 298.15 K (kcal/mol): -1604.1131793711
Atomization enthalpy at 298.15 K (kcal/mol): -1613.003726883
Atomization free energy at 298.15 K (kcal/mol): -1485.337020833