Molecule SMILES: C#CCN1C=NCC1=O
Rotational constants A, B, C (GHz): 3.07504, 1.23882, 0.95661
Dipole moment mu (Debye): 2.3506
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1188.5209
Zero-point vibrational energy (Hartree): 0.112407
Internal energy at 0 K (Hartree): -416.814646
Internal energy at 298.15 K (Hartree): -416.806437
Enthalpy at 298.15 K (Hartree): -416.805493
Free energy at 298.15 K (Hartree): -416.848475
Heat capacity at 298.15 K (cal/mol K): 29.57
Atomization energy at 0 K (kcal/mol): -1568.819563175
Atomization energy at 298.15 K (kcal/mol): -1577.0003980081
Atomization enthalpy at 298.15 K (kcal/mol): -1585.297322006
Atomization free energy at 298.15 K (kcal/mol): -1466.918376665