Molecule SMILES: CC(CNC(N)=O)C#C
Rotational constants A, B, C (GHz): 3.64135, 0.80607, 0.73629
Dipole moment mu (Debye): 3.9285
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1565.5504
Zero-point vibrational energy (Hartree): 0.157631
Internal energy at 0 K (Hartree): -419.218713
Internal energy at 298.15 K (Hartree): -419.208205
Enthalpy at 298.15 K (Hartree): -419.207261
Free energy at 298.15 K (Hartree): -419.254878
Heat capacity at 298.15 K (cal/mol K): 37.994
Atomization energy at 0 K (kcal/mol): -1821.69000245
Atomization energy at 298.15 K (kcal/mol): -1831.9824050681
Atomization enthalpy at 298.15 K (kcal/mol): -1842.651313086
Atomization free energy at 298.15 K (kcal/mol): -1694.51275342