Molecule SMILES: OC1(C#C)C2NC1C2=O
Rotational constants A, B, C (GHz): 2.43994, 1.82742, 1.19439
Dipole moment mu (Debye): 1.2633
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 986.7977
Zero-point vibrational energy (Hartree): 0.099202
Internal energy at 0 K (Hartree): -436.580573
Internal energy at 298.15 K (Hartree): -436.572937
Enthalpy at 298.15 K (Hartree): -436.571993
Free energy at 298.15 K (Hartree): -436.612512
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1434.2075875131
Atomization energy at 298.15 K (kcal/mol): -1441.859432259
Atomization enthalpy at 298.15 K (kcal/mol): -1449.563360252
Atomization free energy at 298.15 K (kcal/mol): -1337.857973126