Molecule SMILES: CC1CC2CC1C=CC2
Rotational constants A, B, C (GHz): 2.45168, 1.66237, 1.46354
Dipole moment mu (Debye): 0.2459
Isotropic polarizability alpha (Bohr^3): 89.0
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1064.1162
Zero-point vibrational energy (Hartree): 0.209908
Internal energy at 0 K (Hartree): -351.190805
Internal energy at 298.15 K (Hartree): -351.183109
Enthalpy at 298.15 K (Hartree): -351.182165
Free energy at 298.15 K (Hartree): -351.222443
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -2237.7190568151
Atomization energy at 298.15 K (kcal/mol): -2253.3321082441
Atomization enthalpy at 298.15 K (kcal/mol): -2266.373000282
Atomization free energy at 298.15 K (kcal/mol): -2081.8313885081