Molecule SMILES: CC#CCN(C=N)C=O
Rotational constants A, B, C (GHz): 2.92605, 0.79676, 0.72402
Dipole moment mu (Debye): 5.6346
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1620.1807
Zero-point vibrational energy (Hartree): 0.133506
Internal energy at 0 K (Hartree): -417.994268
Internal energy at 298.15 K (Hartree): -417.983874
Enthalpy at 298.15 K (Hartree): -417.98293
Free energy at 298.15 K (Hartree): -418.03233
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -1681.191364859
Atomization energy at 298.15 K (kcal/mol): -1689.7781980151
Atomization enthalpy at 298.15 K (kcal/mol): -1699.2611140231
Atomization free energy at 298.15 K (kcal/mol): -1568.575462174