Molecule SMILES: C1C2CC1C=C2
Rotational constants A, B, C (GHz): 5.83369, 4.67863, 4.29188
Dipole moment mu (Debye): 0.1535
Isotropic polarizability alpha (Bohr^3): 56.94
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 430.2843
Zero-point vibrational energy (Hartree): 0.122474
Internal energy at 0 K (Hartree): -233.260156
Internal energy at 298.15 K (Hartree): -233.255731
Enthalpy at 298.15 K (Hartree): -233.254787
Free energy at 298.15 K (Hartree): -233.287494
Heat capacity at 298.15 K (cal/mol K): 18.431
Atomization energy at 0 K (kcal/mol): -1366.30044606
Atomization energy at 298.15 K (kcal/mol): -1375.967222205
Atomization enthalpy at 298.15 K (kcal/mol): -1383.673032725
Atomization free energy at 298.15 K (kcal/mol): -1275.208729584