Molecule SMILES: O=C1CC(C#N)C2NC12
Rotational constants A, B, C (GHz): 3.56357, 1.25012, 1.02283
Dipole moment mu (Debye): 3.644
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1108.5009
Zero-point vibrational energy (Hartree): 0.114113
Internal energy at 0 K (Hartree): -416.821127
Internal energy at 298.15 K (Hartree): -416.8137
Enthalpy at 298.15 K (Hartree): -416.812756
Free energy at 298.15 K (Hartree): -416.853385
Heat capacity at 298.15 K (cal/mol K): 27.952
Atomization energy at 0 K (kcal/mol): -1572.886449004
Atomization energy at 298.15 K (kcal/mol): -1581.5579958751
Atomization enthalpy at 298.15 K (kcal/mol): -1589.854919873
Atomization free energy at 298.15 K (kcal/mol): -1469.9994458551