Molecule SMILES: CC1C=CC(C)C1(C)C
Rotational constants A, B, C (GHz): 1.73433, 1.66764, 1.42533
Dipole moment mu (Debye): 0.0725
Isotropic polarizability alpha (Bohr^3): 93.06
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1184.2949
Zero-point vibrational energy (Hartree): 0.228349
Internal energy at 0 K (Hartree): -352.380125
Internal energy at 298.15 K (Hartree): -352.370215
Enthalpy at 298.15 K (Hartree): -352.369271
Free energy at 298.15 K (Hartree): -352.413715
Heat capacity at 298.15 K (cal/mol K): 39.619
Atomization energy at 0 K (kcal/mol): -2356.1764407811
Atomization energy at 298.15 K (kcal/mol): -2372.1772927721
Atomization enthalpy at 298.15 K (kcal/mol): -2386.40417682
Atomization free energy at 298.15 K (kcal/mol): -2188.1427082701