Molecule SMILES: C1C2C=C3CCC=C3C12
Rotational constants A, B, C (GHz): 3.81547, 1.46893, 1.16454
Dipole moment mu (Debye): 0.1021
Isotropic polarizability alpha (Bohr^3): 90.69
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1081.4646
Zero-point vibrational energy (Hartree): 0.162577
Internal energy at 0 K (Hartree): -348.769752
Internal energy at 298.15 K (Hartree): -348.762823
Enthalpy at 298.15 K (Hartree): -348.761879
Free energy at 298.15 K (Hartree): -348.800944
Heat capacity at 298.15 K (cal/mol K): 28.685
Atomization energy at 0 K (kcal/mol): -1974.189749666
Atomization energy at 298.15 K (kcal/mol): -1986.7298895221
Atomization enthalpy at 298.15 K (kcal/mol): -1997.39879754
Atomization free energy at 298.15 K (kcal/mol): -1844.7641358891