Molecule SMILES: C1C2CCC3C=CC1C23
Rotational constants A, B, C (GHz): 2.46107, 2.19615, 1.51458
Dipole moment mu (Debye): 0.2069
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 952.9566
Zero-point vibrational energy (Hartree): 0.187363
Internal energy at 0 K (Hartree): -349.974393
Internal energy at 298.15 K (Hartree): -349.967774
Enthalpy at 298.15 K (Hartree): -349.96683
Free energy at 298.15 K (Hartree): -350.005049
Heat capacity at 298.15 K (cal/mol K): 28.579
Atomization energy at 0 K (kcal/mol): -2102.2611990211
Atomization energy at 298.15 K (kcal/mol): -2116.7729721551
Atomization enthalpy at 298.15 K (kcal/mol): -2128.627872183
Atomization free energy at 298.15 K (kcal/mol): -1959.128278648