Molecule SMILES: CC1C2CC1C2
Rotational constants A, B, C (GHz): 6.86385, 3.29296, 3.06483
Dipole moment mu (Debye): 0.1283
Isotropic polarizability alpha (Bohr^3): 60.85
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): 0.1047
HOMO-LUMO gap (Hartree): 0.3939
Electronic spatial extent r2 (Bohr^2): 531.2527
Zero-point vibrational energy (Hartree): 0.144734
Internal energy at 0 K (Hartree): -234.447743
Internal energy at 298.15 K (Hartree): -234.442324
Enthalpy at 298.15 K (Hartree): -234.44138
Free energy at 298.15 K (Hartree): -234.476188
Heat capacity at 298.15 K (cal/mol K): 21.437
Atomization energy at 0 K (kcal/mol): -1483.670356929
Atomization energy at 298.15 K (kcal/mol): -1494.490494616
Atomization enthalpy at 298.15 K (kcal/mol): -1503.382297146
Atomization free energy at 298.15 K (kcal/mol): -1379.902331144