Molecule SMILES: O=CC1C2NC(C#N)C12
Rotational constants A, B, C (GHz): 2.27595, 1.52863, 1.07615
Dipole moment mu (Debye): 6.5925
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1096.5586
Zero-point vibrational energy (Hartree): 0.112621
Internal energy at 0 K (Hartree): -416.767208
Internal energy at 298.15 K (Hartree): -416.759334
Enthalpy at 298.15 K (Hartree): -416.758389
Free energy at 298.15 K (Hartree): -416.800196
Heat capacity at 298.15 K (cal/mol K): 28.834
Atomization energy at 0 K (kcal/mol): -1539.051791233
Atomization energy at 298.15 K (kcal/mol): -1547.4428415811
Atomization enthalpy at 298.15 K (kcal/mol): -1555.73913807
Atomization free energy at 298.15 K (kcal/mol): -1436.6228696541