Molecule SMILES: C#CCC(=O)NC(=N)N
Rotational constants A, B, C (GHz): 2.66957, 1.11381, 0.79152
Dipole moment mu (Debye): 2.9846
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1368.3431
Zero-point vibrational energy (Hartree): 0.123197
Internal energy at 0 K (Hartree): -434.081438
Internal energy at 298.15 K (Hartree): -434.071988
Enthalpy at 298.15 K (Hartree): -434.071044
Free energy at 298.15 K (Hartree): -434.116647
Heat capacity at 298.15 K (cal/mol K): 34.424
Atomization energy at 0 K (kcal/mol): -1587.287153045
Atomization energy at 298.15 K (kcal/mol): -1595.577174444
Atomization enthalpy at 298.15 K (kcal/mol): -1604.467094447
Atomization free energy at 298.15 K (kcal/mol): -1479.25834115