Molecule SMILES: O=C1CC(C=C1)C1CC1
Rotational constants A, B, C (GHz): 4.45216, 0.94859, 0.82348
Dipole moment mu (Debye): 3.6894
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1389.0564
Zero-point vibrational energy (Hartree): 0.160041
Internal energy at 0 K (Hartree): -385.914326
Internal energy at 298.15 K (Hartree): -385.906162
Enthalpy at 298.15 K (Hartree): -385.905218
Free energy at 298.15 K (Hartree): -385.947899
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -1928.2353830691
Atomization energy at 298.15 K (kcal/mol): -1939.999921801
Atomization enthalpy at 298.15 K (kcal/mol): -1950.668829819
Atomization free energy at 298.15 K (kcal/mol): -1800.0478445491