Molecule SMILES: OC1CCC2CCC2=C1
Rotational constants A, B, C (GHz): 3.04149, 1.31963, 1.06828
Dipole moment mu (Debye): 2.0155
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1191.7928
Zero-point vibrational energy (Hartree): 0.184684
Internal energy at 0 K (Hartree): -387.092382
Internal energy at 298.15 K (Hartree): -387.084282
Enthalpy at 298.15 K (Hartree): -387.083338
Free energy at 298.15 K (Hartree): -387.124789
Heat capacity at 298.15 K (cal/mol K): 32.565
Atomization energy at 0 K (kcal/mol): -2039.624505659
Atomization energy at 298.15 K (kcal/mol): -2053.2063104551
Atomization enthalpy at 298.15 K (kcal/mol): -2065.061210483
Atomization free energy at 298.15 K (kcal/mol): -1897.334329873