Molecule SMILES: C#CC1=NCCN1C=O
Rotational constants A, B, C (GHz): 2.427, 1.68795, 1.00804
Dipole moment mu (Debye): 2.925
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1112.9946
Zero-point vibrational energy (Hartree): 0.112342
Internal energy at 0 K (Hartree): -416.805117
Internal energy at 298.15 K (Hartree): -416.796673
Enthalpy at 298.15 K (Hartree): -416.795729
Free energy at 298.15 K (Hartree): -416.839238
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1562.840029914
Atomization energy at 298.15 K (kcal/mol): -1570.873400132
Atomization enthalpy at 298.15 K (kcal/mol): -1579.17032413
Atomization free energy at 298.15 K (kcal/mol): -1461.1220760321