Molecule SMILES: CC1C2CC1(C)C=CC2
Rotational constants A, B, C (GHz): 2.37021, 1.74613, 1.29932
Dipole moment mu (Debye): 0.2006
Isotropic polarizability alpha (Bohr^3): 90.03
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1106.2613
Zero-point vibrational energy (Hartree): 0.207149
Internal energy at 0 K (Hartree): -351.164302
Internal energy at 298.15 K (Hartree): -351.155894
Enthalpy at 298.15 K (Hartree): -351.15495
Free energy at 298.15 K (Hartree): -351.196294
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -2221.0881857881
Atomization energy at 298.15 K (kcal/mol): -2236.2544508091
Atomization enthalpy at 298.15 K (kcal/mol): -2249.295342847
Atomization free energy at 298.15 K (kcal/mol): -2065.4226556671