Molecule SMILES: N=CN1C(CC1=O)C#N
Rotational constants A, B, C (GHz): 2.4061, 1.40974, 0.9676
Dipole moment mu (Debye): 3.515
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1157.8458
Zero-point vibrational energy (Hartree): 0.10086
Internal energy at 0 K (Hartree): -432.891851
Internal energy at 298.15 K (Hartree): -432.883554
Enthalpy at 298.15 K (Hartree): -432.88261
Free energy at 298.15 K (Hartree): -432.925593
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1468.662224176
Atomization energy at 298.15 K (kcal/mol): -1475.898657964
Atomization enthalpy at 298.15 K (kcal/mol): -1483.602585957
Atomization free energy at 298.15 K (kcal/mol): -1373.08381835