Molecule SMILES: NC(=O)CN1CC1C#C
Rotational constants A, B, C (GHz): 3.41546, 0.93663, 0.79102
Dipole moment mu (Debye): 3.3982
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1409.317
Zero-point vibrational energy (Hartree): 0.134209
Internal energy at 0 K (Hartree): -417.972805
Internal energy at 298.15 K (Hartree): -417.963407
Enthalpy at 298.15 K (Hartree): -417.962463
Free energy at 298.15 K (Hartree): -418.007874
Heat capacity at 298.15 K (cal/mol K): 34.228
Atomization energy at 0 K (kcal/mol): -1667.723139192
Atomization energy at 298.15 K (kcal/mol): -1676.934971312
Atomization enthalpy at 298.15 K (kcal/mol): -1686.41788732
Atomization free energy at 298.15 K (kcal/mol): -1553.22910207