Molecule SMILES: O=CC1NC1C(=O)C#C
Rotational constants A, B, C (GHz): 3.33522, 0.96876, 0.88814
Dipole moment mu (Debye): 5.0999
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1296.6514
Zero-point vibrational energy (Hartree): 0.097927
Internal energy at 0 K (Hartree): -436.633034
Internal energy at 298.15 K (Hartree): -436.624161
Enthalpy at 298.15 K (Hartree): -436.623217
Free energy at 298.15 K (Hartree): -436.668405
Heat capacity at 298.15 K (cal/mol K): 30.819
Atomization energy at 0 K (kcal/mol): -1467.1273371621
Atomization energy at 298.15 K (kcal/mol): -1474.0029532751
Atomization enthalpy at 298.15 K (kcal/mol): -1481.706881268
Atomization free energy at 298.15 K (kcal/mol): -1372.9313336631