Molecule SMILES: CC(C#C)C(=N)NC=O
Rotational constants A, B, C (GHz): 2.76159, 1.11296, 0.81788
Dipole moment mu (Debye): 4.1473
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1360.1244
Zero-point vibrational energy (Hartree): 0.134264
Internal energy at 0 K (Hartree): -418.00885
Internal energy at 298.15 K (Hartree): -417.999221
Enthalpy at 298.15 K (Hartree): -417.998276
Free energy at 298.15 K (Hartree): -418.044095
Heat capacity at 298.15 K (cal/mol K): 34.455
Atomization energy at 0 K (kcal/mol): -1690.341701097
Atomization energy at 298.15 K (kcal/mol): -1699.408578638
Atomization enthalpy at 298.15 K (kcal/mol): -1708.890867137
Atomization free energy at 298.15 K (kcal/mol): -1575.9581055591