Molecule SMILES: C1CC2N=COC2C=C1
Rotational constants A, B, C (GHz): 3.40219, 1.55226, 1.124
Dipole moment mu (Debye): 1.89
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1057.9835
Zero-point vibrational energy (Hartree): 0.151308
Internal energy at 0 K (Hartree): -401.964689
Internal energy at 298.15 K (Hartree): -401.957856
Enthalpy at 298.15 K (Hartree): -401.956912
Free energy at 298.15 K (Hartree): -401.995811
Heat capacity at 298.15 K (cal/mol K): 27.659
Atomization energy at 0 K (kcal/mol): -1811.234447492
Atomization energy at 298.15 K (kcal/mol): -1822.94502045
Atomization enthalpy at 298.15 K (kcal/mol): -1833.020932463
Atomization free energy at 298.15 K (kcal/mol): -1687.88625838