Molecule SMILES: ON=C1CC(C1)C1CC1
Rotational constants A, B, C (GHz): 5.59344, 0.74047, 0.67908
Dipole moment mu (Debye): 1.0623
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1647.5361
Zero-point vibrational energy (Hartree): 0.169913
Internal energy at 0 K (Hartree): -403.083302
Internal energy at 298.15 K (Hartree): -403.074238
Enthalpy at 298.15 K (Hartree): -403.073294
Free energy at 298.15 K (Hartree): -403.117964
Heat capacity at 298.15 K (cal/mol K): 34.089
Atomization energy at 0 K (kcal/mol): -1885.322552595
Atomization energy at 298.15 K (kcal/mol): -1897.410258462
Atomization enthalpy at 298.15 K (kcal/mol): -1908.672162485
Atomization free energy at 298.15 K (kcal/mol): -1750.824783571