Molecule SMILES: CC1=CC2CC1(C)C=C2
Rotational constants A, B, C (GHz): 2.40155, 1.85273, 1.42602
Dipole moment mu (Debye): 0.3291
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1032.6496
Zero-point vibrational energy (Hartree): 0.183367
Internal energy at 0 K (Hartree): -349.958468
Internal energy at 298.15 K (Hartree): -349.950406
Enthalpy at 298.15 K (Hartree): -349.949462
Free energy at 298.15 K (Hartree): -349.990254
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -2092.268118196
Atomization energy at 298.15 K (kcal/mol): -2105.8743958431
Atomization enthalpy at 298.15 K (kcal/mol): -2117.729295871
Atomization free energy at 298.15 K (kcal/mol): -1949.8442829931