Molecule SMILES: CC1C2C=CC1(C)C=C2
Rotational constants A, B, C (GHz): 2.16417, 2.01177, 1.58624
Dipole moment mu (Debye): 0.0678
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 995.5984
Zero-point vibrational energy (Hartree): 0.183246
Internal energy at 0 K (Hartree): -349.951952
Internal energy at 298.15 K (Hartree): -349.943984
Enthalpy at 298.15 K (Hartree): -349.94304
Free energy at 298.15 K (Hartree): -349.983471
Heat capacity at 298.15 K (cal/mol K): 33.391
Atomization energy at 0 K (kcal/mol): -2088.179269552
Atomization energy at 298.15 K (kcal/mol): -2101.8445330451
Atomization enthalpy at 298.15 K (kcal/mol): -2113.699433073
Atomization free energy at 298.15 K (kcal/mol): -1945.5878894461