Molecule SMILES: OC(C#C)C(=O)NC=N
Rotational constants A, B, C (GHz): 2.85445, 1.10097, 0.82299
Dipole moment mu (Debye): 5.0727
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1326.5993
Zero-point vibrational energy (Hartree): 0.110493
Internal energy at 0 K (Hartree): -453.925769
Internal energy at 298.15 K (Hartree): -453.916423
Enthalpy at 298.15 K (Hartree): -453.915479
Free energy at 298.15 K (Hartree): -453.960704
Heat capacity at 298.15 K (cal/mol K): 33.077
Atomization energy at 0 K (kcal/mol): -1501.8743930191
Atomization energy at 298.15 K (kcal/mol): -1509.34112261
Atomization enthalpy at 298.15 K (kcal/mol): -1517.638046608
Atomization free energy at 298.15 K (kcal/mol): -1400.411207791