Molecule SMILES: O=CC1NC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.51668, 1.25757, 1.02508
Dipole moment mu (Debye): 4.6147
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1161.1833
Zero-point vibrational energy (Hartree): 0.096991
Internal energy at 0 K (Hartree): -436.630111
Internal energy at 298.15 K (Hartree): -436.62111
Enthalpy at 298.15 K (Hartree): -436.620166
Free energy at 298.15 K (Hartree): -436.664589
Heat capacity at 298.15 K (cal/mol K): 31.51
Atomization energy at 0 K (kcal/mol): -1465.293128355
Atomization energy at 298.15 K (kcal/mol): -1472.0884233161
Atomization enthalpy at 298.15 K (kcal/mol): -1479.792351309
Atomization free energy at 298.15 K (kcal/mol): -1370.536759319