Molecule SMILES: CN=CNC(C=O)C#N
Rotational constants A, B, C (GHz): 2.85175, 0.87446, 0.74626
Dipole moment mu (Debye): 5.3078
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1526.1547
Zero-point vibrational energy (Hartree): 0.121753
Internal energy at 0 K (Hartree): -434.074766
Internal energy at 298.15 K (Hartree): -434.064855
Enthalpy at 298.15 K (Hartree): -434.063911
Free energy at 298.15 K (Hartree): -434.111117
Heat capacity at 298.15 K (cal/mol K): 33.348
Atomization energy at 0 K (kcal/mol): -1583.100412997
Atomization energy at 298.15 K (kcal/mol): -1591.1011527471
Atomization enthalpy at 298.15 K (kcal/mol): -1599.99107275
Atomization free energy at 298.15 K (kcal/mol): -1475.78821638