Molecule SMILES: C(C#CC(=O)C(=N)N)O
Rotational constants A, B, C (GHz): 4.24088, 0.69629, 0.60156
Dipole moment mu (Debye): 2.6258
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0767
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1752.6168
Zero-point vibrational energy (Hartree): 0.110649
Internal energy at 0 K (Hartree): -453.924481
Internal energy at 298.15 K (Hartree): -453.91455
Enthalpy at 298.15 K (Hartree): -453.913606
Free energy at 298.15 K (Hartree): -453.960772
Heat capacity at 298.15 K (cal/mol K): 34.123
Atomization energy at 0 K (kcal/mol): -1501.066161427
Atomization energy at 298.15 K (kcal/mol): -1508.165798253
Atomization enthalpy at 298.15 K (kcal/mol): -1516.462722251
Atomization free energy at 298.15 K (kcal/mol): -1400.453878403