Molecule SMILES: CC1C2CC1C(C)=CC2
Rotational constants A, B, C (GHz): 2.53003, 1.48239, 1.18094
Dipole moment mu (Debye): 0.1915
Isotropic polarizability alpha (Bohr^3): 91.16
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1190.1249
Zero-point vibrational energy (Hartree): 0.207455
Internal energy at 0 K (Hartree): -351.167011
Internal energy at 298.15 K (Hartree): -351.158527
Enthalpy at 298.15 K (Hartree): -351.157582
Free energy at 298.15 K (Hartree): -351.199388
Heat capacity at 298.15 K (cal/mol K): 34.41
Atomization energy at 0 K (kcal/mol): -2222.788107669
Atomization energy at 298.15 K (kcal/mol): -2237.9066820061
Atomization enthalpy at 298.15 K (kcal/mol): -2250.946946535
Atomization free energy at 298.15 K (kcal/mol): -2067.3641685131