Molecule SMILES: CC1(C)C2CC1C=C2
Rotational constants A, B, C (GHz): 3.26544, 2.24262, 1.82129
Dipole moment mu (Debye): 0.1861
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 837.9975
Zero-point vibrational energy (Hartree): 0.177812
Internal energy at 0 K (Hartree): -311.836593
Internal energy at 298.15 K (Hartree): -311.829253
Enthalpy at 298.15 K (Hartree): -311.828309
Free energy at 298.15 K (Hartree): -311.867371
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1919.638509769
Atomization energy at 298.15 K (kcal/mol): -1932.8086686611
Atomization enthalpy at 298.15 K (kcal/mol): -1944.071200193
Atomization free energy at 298.15 K (kcal/mol): -1785.709263899