Molecule SMILES: CNC(=NCC#C)C=O
Rotational constants A, B, C (GHz): 2.30509, 1.12678, 0.85609
Dipole moment mu (Debye): 0.668
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 1372.6264
Zero-point vibrational energy (Hartree): 0.132602
Internal energy at 0 K (Hartree): -417.972519
Internal energy at 298.15 K (Hartree): -417.962093
Enthalpy at 298.15 K (Hartree): -417.961149
Free energy at 298.15 K (Hartree): -418.009162
Heat capacity at 298.15 K (cal/mol K): 35.593
Atomization energy at 0 K (kcal/mol): -1667.543671618
Atomization energy at 298.15 K (kcal/mol): -1676.110424486
Atomization enthalpy at 298.15 K (kcal/mol): -1685.593340494
Atomization free energy at 298.15 K (kcal/mol): -1554.037333662