Molecule SMILES: CC1(C)C2C3C=CC2C13
Rotational constants A, B, C (GHz): 3.76669, 1.45285, 1.21322
Dipole moment mu (Debye): 0.2302
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1090.6953
Zero-point vibrational energy (Hartree): 0.183051
Internal energy at 0 K (Hartree): -349.900888
Internal energy at 298.15 K (Hartree): -349.893047
Enthalpy at 298.15 K (Hartree): -349.892103
Free energy at 298.15 K (Hartree): -349.932547
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -2056.1361499761
Atomization energy at 298.15 K (kcal/mol): -2069.8811071121
Atomization enthalpy at 298.15 K (kcal/mol): -2081.73600714
Atomization free energy at 298.15 K (kcal/mol): -1913.6326211301