Molecule SMILES: OC1C2NC1(C#C)C2=O
Rotational constants A, B, C (GHz): 2.042, 1.85731, 1.16834
Dipole moment mu (Debye): 1.3943
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1029.4215
Zero-point vibrational energy (Hartree): 0.099645
Internal energy at 0 K (Hartree): -436.587378
Internal energy at 298.15 K (Hartree): -436.579593
Enthalpy at 298.15 K (Hartree): -436.578649
Free energy at 298.15 K (Hartree): -436.619617
Heat capacity at 298.15 K (cal/mol K): 29.802
Atomization energy at 0 K (kcal/mol): -1438.477786258
Atomization energy at 298.15 K (kcal/mol): -1446.0361321631
Atomization enthalpy at 298.15 K (kcal/mol): -1453.740060156
Atomization free energy at 298.15 K (kcal/mol): -1342.316424571