Molecule SMILES: CC1C2CCC1C=CC2
Rotational constants A, B, C (GHz): 2.40109, 1.63492, 1.54494
Dipole moment mu (Debye): 0.2001
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1055.4483
Zero-point vibrational energy (Hartree): 0.209805
Internal energy at 0 K (Hartree): -351.190238
Internal energy at 298.15 K (Hartree): -351.182453
Enthalpy at 298.15 K (Hartree): -351.181509
Free energy at 298.15 K (Hartree): -351.221869
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -2237.3632592121
Atomization energy at 298.15 K (kcal/mol): -2252.9204623401
Atomization enthalpy at 298.15 K (kcal/mol): -2265.961354378
Atomization free energy at 298.15 K (kcal/mol): -2081.4711983421