Molecule SMILES: CC(NC(=N)C=O)C#C
Rotational constants A, B, C (GHz): 3.57574, 0.82861, 0.72392
Dipole moment mu (Debye): 3.2918
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1532.2954
Zero-point vibrational energy (Hartree): 0.132712
Internal energy at 0 K (Hartree): -417.983035
Internal energy at 298.15 K (Hartree): -417.972807
Enthalpy at 298.15 K (Hartree): -417.971863
Free energy at 298.15 K (Hartree): -418.019013
Heat capacity at 298.15 K (cal/mol K): 35.753
Atomization energy at 0 K (kcal/mol): -1674.142556262
Atomization energy at 298.15 K (kcal/mol): -1682.833555912
Atomization enthalpy at 298.15 K (kcal/mol): -1692.31647192
Atomization free energy at 298.15 K (kcal/mol): -1560.218924821