Molecule SMILES: CNC(=O)C(=NO)C#C
Rotational constants A, B, C (GHz): 2.7323, 1.14107, 0.80903
Dipole moment mu (Debye): 3.4558
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1352.3859
Zero-point vibrational energy (Hartree): 0.109734
Internal energy at 0 K (Hartree): -453.896115
Internal energy at 298.15 K (Hartree): -453.886216
Enthalpy at 298.15 K (Hartree): -453.885272
Free energy at 298.15 K (Hartree): -453.931728
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -1483.266241133
Atomization energy at 298.15 K (kcal/mol): -1490.385958247
Atomization enthalpy at 298.15 K (kcal/mol): -1498.682882245
Atomization free energy at 298.15 K (kcal/mol): -1382.228507007