Molecule SMILES: CC1=C2CC3C4C(C14)C23
Rotational constants A, B, C (GHz): 2.88639, 2.1331, 1.6144
Dipole moment mu (Debye): 1.2669
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 896.8762
Zero-point vibrational energy (Hartree): 0.160491
Internal energy at 0 K (Hartree): -348.660581
Internal energy at 298.15 K (Hartree): -348.653794
Enthalpy at 298.15 K (Hartree): -348.65285
Free energy at 298.15 K (Hartree): -348.691299
Heat capacity at 298.15 K (cal/mol K): 28.772
Atomization energy at 0 K (kcal/mol): -1905.683964627
Atomization energy at 298.15 K (kcal/mol): -1918.3132107611
Atomization enthalpy at 298.15 K (kcal/mol): -1928.982118779
Atomization free energy at 298.15 K (kcal/mol): -1775.9609115841