Molecule SMILES: O=C1CC(NC1=O)C#C
Rotational constants A, B, C (GHz): 3.39179, 1.16094, 0.91775
Dipole moment mu (Debye): 5.5254
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1196.6072
Zero-point vibrational energy (Hartree): 0.10015
Internal energy at 0 K (Hartree): -436.698271
Internal energy at 298.15 K (Hartree): -436.690123
Enthalpy at 298.15 K (Hartree): -436.689179
Free energy at 298.15 K (Hartree): -436.731762
Heat capacity at 298.15 K (cal/mol K): 29.777
Atomization energy at 0 K (kcal/mol): -1508.064141795
Atomization energy at 298.15 K (kcal/mol): -1515.3947019331
Atomization enthalpy at 298.15 K (kcal/mol): -1523.0986299261
Atomization free energy at 298.15 K (kcal/mol): -1412.6884213761