Molecule SMILES: CC12CC1C=CC2(C)C
Rotational constants A, B, C (GHz): 2.09189, 1.80637, 1.42122
Dipole moment mu (Debye): 0.23
Isotropic polarizability alpha (Bohr^3): 89.89
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1089.8808
Zero-point vibrational energy (Hartree): 0.205514
Internal energy at 0 K (Hartree): -351.164066
Internal energy at 298.15 K (Hartree): -351.155026
Enthalpy at 298.15 K (Hartree): -351.154082
Free energy at 298.15 K (Hartree): -351.196615
Heat capacity at 298.15 K (cal/mol K): 36.88
Atomization energy at 0 K (kcal/mol): -2220.940093664
Atomization energy at 298.15 K (kcal/mol): -2235.7097729971
Atomization enthalpy at 298.15 K (kcal/mol): -2248.750665035
Atomization free energy at 298.15 K (kcal/mol): -2065.6240860561