Molecule SMILES: CC1=CC2C(C1)C2(C)C
Rotational constants A, B, C (GHz): 3.47775, 1.11464, 1.0886
Dipole moment mu (Debye): 0.2818
Isotropic polarizability alpha (Bohr^3): 92.57
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1288.5575
Zero-point vibrational energy (Hartree): 0.205186
Internal energy at 0 K (Hartree): -351.172019
Internal energy at 298.15 K (Hartree): -351.16265
Enthalpy at 298.15 K (Hartree): -351.161706
Free energy at 298.15 K (Hartree): -351.205284
Heat capacity at 298.15 K (cal/mol K): 36.808
Atomization energy at 0 K (kcal/mol): -2225.930672741
Atomization energy at 298.15 K (kcal/mol): -2240.4939016131
Atomization enthalpy at 298.15 K (kcal/mol): -2253.534793651
Atomization free energy at 298.15 K (kcal/mol): -2071.0639615771