Molecule SMILES: CC(C#C)N(C=N)C=O
Rotational constants A, B, C (GHz): 1.99401, 1.35928, 0.99601
Dipole moment mu (Debye): 1.7391
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1241.1402
Zero-point vibrational energy (Hartree): 0.133974
Internal energy at 0 K (Hartree): -417.999345
Internal energy at 298.15 K (Hartree): -417.989694
Enthalpy at 298.15 K (Hartree): -417.988749
Free energy at 298.15 K (Hartree): -418.034292
Heat capacity at 298.15 K (cal/mol K): 34.429
Atomization energy at 0 K (kcal/mol): -1684.377228052
Atomization energy at 298.15 K (kcal/mol): -1693.430300395
Atomization enthalpy at 298.15 K (kcal/mol): -1702.912588894
Atomization free energy at 298.15 K (kcal/mol): -1569.806634832