Molecule SMILES: C#CCN=C(N)NC=O
Rotational constants A, B, C (GHz): 3.91278, 0.88384, 0.77333
Dipole moment mu (Debye): 0.6802
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1430.2144
Zero-point vibrational energy (Hartree): 0.123581
Internal energy at 0 K (Hartree): -434.068302
Internal energy at 298.15 K (Hartree): -434.059049
Enthalpy at 298.15 K (Hartree): -434.058105
Free energy at 298.15 K (Hartree): -434.102748
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -1579.044194821
Atomization energy at 298.15 K (kcal/mol): -1587.457835493
Atomization enthalpy at 298.15 K (kcal/mol): -1596.347755496
Atomization free energy at 298.15 K (kcal/mol): -1470.536593559