Molecule SMILES: COCC(=O)NC=N
Rotational constants A, B, C (GHz): 7.66594, 0.9003, 0.81396
Dipole moment mu (Debye): 5.965
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1369.9905
Zero-point vibrational energy (Hartree): 0.12865
Internal energy at 0 K (Hartree): -417.061632
Internal energy at 298.15 K (Hartree): -417.052369
Enthalpy at 298.15 K (Hartree): -417.051425
Free energy at 298.15 K (Hartree): -417.097149
Heat capacity at 298.15 K (cal/mol K): 30.552
Atomization energy at 0 K (kcal/mol): -1490.63507932
Atomization energy at 298.15 K (kcal/mol): -1499.041817393
Atomization enthalpy at 298.15 K (kcal/mol): -1507.932364905
Atomization free energy at 298.15 K (kcal/mol): -1385.293260963