Molecule SMILES: OC(C#C)C(=N)NC=O
Rotational constants A, B, C (GHz): 3.63165, 0.97001, 0.79618
Dipole moment mu (Debye): 3.832
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1357.6858
Zero-point vibrational energy (Hartree): 0.11084
Internal energy at 0 K (Hartree): -453.928024
Internal energy at 298.15 K (Hartree): -453.918749
Enthalpy at 298.15 K (Hartree): -453.917805
Free energy at 298.15 K (Hartree): -453.963056
Heat capacity at 298.15 K (cal/mol K): 32.969
Atomization energy at 0 K (kcal/mol): -1503.289425814
Atomization energy at 298.15 K (kcal/mol): -1510.8007085441
Atomization enthalpy at 298.15 K (kcal/mol): -1519.097632542
Atomization free energy at 298.15 K (kcal/mol): -1401.887108959