Molecule SMILES: NC1=NCC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.18567, 1.30621, 0.98515
Dipole moment mu (Debye): 0.8973
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1152.1103
Zero-point vibrational energy (Hartree): 0.112325
Internal energy at 0 K (Hartree): -416.809997
Internal energy at 298.15 K (Hartree): -416.80156
Enthalpy at 298.15 K (Hartree): -416.800616
Free energy at 298.15 K (Hartree): -416.843241
Heat capacity at 298.15 K (cal/mol K): 31.502
Atomization energy at 0 K (kcal/mol): -1565.902273834
Atomization energy at 298.15 K (kcal/mol): -1573.940036615
Atomization enthalpy at 298.15 K (kcal/mol): -1582.236960613
Atomization free energy at 298.15 K (kcal/mol): -1463.633994559