Molecule SMILES: C1C2C3CC4C=CC13C24
Rotational constants A, B, C (GHz): 3.15158, 2.16126, 1.73779
Dipole moment mu (Debye): 0.2569
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 851.525
Zero-point vibrational energy (Hartree): 0.16361
Internal energy at 0 K (Hartree): -348.701467
Internal energy at 298.15 K (Hartree): -348.695714
Enthalpy at 298.15 K (Hartree): -348.69477
Free energy at 298.15 K (Hartree): -348.731016
Heat capacity at 298.15 K (cal/mol K): 26.272
Atomization energy at 0 K (kcal/mol): -1931.340297601
Atomization energy at 298.15 K (kcal/mol): -1944.6183880411
Atomization enthalpy at 298.15 K (kcal/mol): -1955.287296059
Atomization free energy at 298.15 K (kcal/mol): -1800.8836865371