Molecule SMILES: CC1C(C)=CCC1(C)C
Rotational constants A, B, C (GHz): 2.30892, 1.40736, 1.10773
Dipole moment mu (Debye): 0.2902
Isotropic polarizability alpha (Bohr^3): 94.19
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1277.1892
Zero-point vibrational energy (Hartree): 0.227768
Internal energy at 0 K (Hartree): -352.389054
Internal energy at 298.15 K (Hartree): -352.378892
Enthalpy at 298.15 K (Hartree): -352.377947
Free energy at 298.15 K (Hartree): -352.423067
Heat capacity at 298.15 K (cal/mol K): 39.983
Atomization energy at 0 K (kcal/mol): -2361.779468642
Atomization energy at 298.15 K (kcal/mol): -2377.6221883651
Atomization enthalpy at 298.15 K (kcal/mol): -2391.848444904
Atomization free energy at 298.15 K (kcal/mol): -2194.0111724381