Molecule SMILES: C1CC1C1CCC=C1
Rotational constants A, B, C (GHz): 5.14605, 1.29432, 1.09889
Dipole moment mu (Debye): 0.1177
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1121.0347
Zero-point vibrational energy (Hartree): 0.178897
Internal energy at 0 K (Hartree): -311.86971
Internal energy at 298.15 K (Hartree): -311.862151
Enthalpy at 298.15 K (Hartree): -311.861206
Free energy at 298.15 K (Hartree): -311.901862
Heat capacity at 298.15 K (cal/mol K): 29.284
Atomization energy at 0 K (kcal/mol): -1940.419725322
Atomization energy at 298.15 K (kcal/mol): -1953.452459743
Atomization enthalpy at 298.15 K (kcal/mol): -1964.714363766
Atomization free energy at 298.15 K (kcal/mol): -1807.352676818