Molecule SMILES: OC1CC2=CON=C2C1
Rotational constants A, B, C (GHz): 3.68308, 1.34726, 1.15104
Dipole moment mu (Debye): 2.5968
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1049.8417
Zero-point vibrational energy (Hartree): 0.126401
Internal energy at 0 K (Hartree): -437.882195
Internal energy at 298.15 K (Hartree): -437.875175
Enthalpy at 298.15 K (Hartree): -437.874231
Free energy at 298.15 K (Hartree): -437.913724
Heat capacity at 298.15 K (cal/mol K): 27.661
Atomization energy at 0 K (kcal/mol): -1623.1354871971
Atomization energy at 298.15 K (kcal/mol): -1632.950982975
Atomization enthalpy at 298.15 K (kcal/mol): -1641.840902978
Atomization free energy at 298.15 K (kcal/mol): -1513.1576323481