Molecule SMILES: CC1C2C1C(C)C2C
Rotational constants A, B, C (GHz): 3.17778, 1.63927, 1.36386
Dipole moment mu (Debye): 0.0848
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1046.852
Zero-point vibrational energy (Hartree): 0.200054
Internal energy at 0 K (Hartree): -313.049373
Internal energy at 298.15 K (Hartree): -313.040691
Enthalpy at 298.15 K (Hartree): -313.039747
Free energy at 298.15 K (Hartree): -313.081848
Heat capacity at 298.15 K (cal/mol K): 33.685
Atomization energy at 0 K (kcal/mol): -2052.817254875
Atomization energy at 298.15 K (kcal/mol): -2066.922402177
Atomization enthalpy at 298.15 K (kcal/mol): -2079.370925719
Atomization free energy at 298.15 K (kcal/mol): -1906.581930006