Molecule SMILES: CC(N=C(N)C=O)C#N
Rotational constants A, B, C (GHz): 3.67939, 0.8221, 0.73933
Dipole moment mu (Debye): 5.0173
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1494.9012
Zero-point vibrational energy (Hartree): 0.122096
Internal energy at 0 K (Hartree): -434.093123
Internal energy at 298.15 K (Hartree): -434.083218
Enthalpy at 298.15 K (Hartree): -434.082273
Free energy at 298.15 K (Hartree): -434.128627
Heat capacity at 298.15 K (cal/mol K): 34.3
Atomization energy at 0 K (kcal/mol): -1594.61959571
Atomization energy at 298.15 K (kcal/mol): -1602.624100514
Atomization enthalpy at 298.15 K (kcal/mol): -1611.513393008
Atomization free energy at 298.15 K (kcal/mol): -1486.77589897