Molecule SMILES: CC1C2CC1C=CC2
Rotational constants A, B, C (GHz): 3.63336, 1.92964, 1.72639
Dipole moment mu (Debye): 0.2211
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 873.5472
Zero-point vibrational energy (Hartree): 0.179782
Internal energy at 0 K (Hartree): -311.87082
Internal energy at 298.15 K (Hartree): -311.863926
Enthalpy at 298.15 K (Hartree): -311.862982
Free energy at 298.15 K (Hartree): -311.901264
Heat capacity at 298.15 K (cal/mol K): 28.599
Atomization energy at 0 K (kcal/mol): -1941.116260312
Atomization energy at 298.15 K (kcal/mol): -1954.5662882181
Atomization enthalpy at 298.15 K (kcal/mol): -1965.82881975
Atomization free energy at 298.15 K (kcal/mol): -1806.9774264361