Molecule SMILES: OC1CCC2=C1ON=C2
Rotational constants A, B, C (GHz): 3.043, 1.59069, 1.15028
Dipole moment mu (Debye): 2.329
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1032.9159
Zero-point vibrational energy (Hartree): 0.12657
Internal energy at 0 K (Hartree): -437.877898
Internal energy at 298.15 K (Hartree): -437.870651
Enthalpy at 298.15 K (Hartree): -437.869707
Free energy at 298.15 K (Hartree): -437.909855
Heat capacity at 298.15 K (cal/mol K): 27.649
Atomization energy at 0 K (kcal/mol): -1620.4390810241
Atomization energy at 298.15 K (kcal/mol): -1630.1121322591
Atomization enthalpy at 298.15 K (kcal/mol): -1639.002052262
Atomization free energy at 298.15 K (kcal/mol): -1510.7298000271