Molecule SMILES: O=CC(=O)C1NC1C#C
Rotational constants A, B, C (GHz): 2.11316, 1.37952, 1.27684
Dipole moment mu (Debye): 3.0008
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 1074.9743
Zero-point vibrational energy (Hartree): 0.097257
Internal energy at 0 K (Hartree): -436.623619
Internal energy at 298.15 K (Hartree): -436.614617
Enthalpy at 298.15 K (Hartree): -436.613673
Free energy at 298.15 K (Hartree): -436.658711
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1461.2193399271
Atomization energy at 298.15 K (kcal/mol): -1468.014007379
Atomization enthalpy at 298.15 K (kcal/mol): -1475.717935372
Atomization free energy at 298.15 K (kcal/mol): -1366.848261417