Molecule SMILES: C#CCN=C(C=O)N
Rotational constants A, B, C (GHz): 4.96987, 1.1701, 1.03026
Dipole moment mu (Debye): 2.339
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1095.3773
Zero-point vibrational energy (Hartree): 0.105251
Internal energy at 0 K (Hartree): -378.697313
Internal energy at 298.15 K (Hartree): -378.688931
Enthalpy at 298.15 K (Hartree): -378.687987
Free energy at 298.15 K (Hartree): -378.730343
Heat capacity at 298.15 K (cal/mol K): 29.982
Atomization energy at 0 K (kcal/mol): -1399.040100626
Atomization energy at 298.15 K (kcal/mol): -1406.223196149
Atomization enthalpy at 298.15 K (kcal/mol): -1413.927751651
Atomization free energy at 298.15 K (kcal/mol): -1305.76465283