Molecule SMILES: CC1CC2CCC2=C1
Rotational constants A, B, C (GHz): 4.67083, 1.52862, 1.29936
Dipole moment mu (Debye): 0.3556
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1013.7484
Zero-point vibrational energy (Hartree): 0.178563
Internal energy at 0 K (Hartree): -311.860093
Internal energy at 298.15 K (Hartree): -311.85271
Enthalpy at 298.15 K (Hartree): -311.851765
Free energy at 298.15 K (Hartree): -311.891441
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1934.384971269
Atomization energy at 298.15 K (kcal/mol): -1947.5281472741
Atomization enthalpy at 298.15 K (kcal/mol): -1958.790051297
Atomization free energy at 298.15 K (kcal/mol): -1800.813405529