Molecule SMILES: CC(=O)NC(=NC)C#C
Rotational constants A, B, C (GHz): 2.70973, 1.06247, 0.77051
Dipole moment mu (Debye): 4.6731
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1454.9887
Zero-point vibrational energy (Hartree): 0.132048
Internal energy at 0 K (Hartree): -418.003411
Internal energy at 298.15 K (Hartree): -417.992807
Enthalpy at 298.15 K (Hartree): -417.991863
Free energy at 298.15 K (Hartree): -418.041171
Heat capacity at 298.15 K (cal/mol K): 35.988
Atomization energy at 0 K (kcal/mol): -1686.928679646
Atomization energy at 298.15 K (kcal/mol): -1695.3837359121
Atomization enthalpy at 298.15 K (kcal/mol): -1704.86665192
Atomization free energy at 298.15 K (kcal/mol): -1574.123269243