Molecule SMILES: CCC1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.41905, 1.48295, 1.42266
Dipole moment mu (Debye): 0.2914
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 989.897
Zero-point vibrational energy (Hartree): 0.178716
Internal energy at 0 K (Hartree): -311.837151
Internal energy at 298.15 K (Hartree): -311.82989
Enthalpy at 298.15 K (Hartree): -311.828946
Free energy at 298.15 K (Hartree): -311.868524
Heat capacity at 298.15 K (cal/mol K): 29.216
Atomization energy at 0 K (kcal/mol): -1919.988659791
Atomization energy at 298.15 K (kcal/mol): -1933.208391894
Atomization enthalpy at 298.15 K (kcal/mol): -1944.470923426
Atomization free energy at 298.15 K (kcal/mol): -1786.432781776