Molecule SMILES: CC1CC2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.07554, 1.65445, 1.32234
Dipole moment mu (Debye): 0.525
Isotropic polarizability alpha (Bohr^3): 87.54
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1043.9893
Zero-point vibrational energy (Hartree): 0.185276
Internal energy at 0 K (Hartree): -349.923892
Internal energy at 298.15 K (Hartree): -349.916595
Enthalpy at 298.15 K (Hartree): -349.915651
Free energy at 298.15 K (Hartree): -349.955071
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -2070.5713670121
Atomization energy at 298.15 K (kcal/mol): -2084.657689044
Atomization enthalpy at 298.15 K (kcal/mol): -2096.512589072
Atomization free energy at 298.15 K (kcal/mol): -1927.766633846