Molecule SMILES: O=CC1=NC(CN1)C#N
Rotational constants A, B, C (GHz): 4.76091, 0.94591, 0.84076
Dipole moment mu (Debye): 3.5123
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0896
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1285.8932
Zero-point vibrational energy (Hartree): 0.101972
Internal energy at 0 K (Hartree): -432.89393
Internal energy at 298.15 K (Hartree): -432.885998
Enthalpy at 298.15 K (Hartree): -432.885054
Free energy at 298.15 K (Hartree): -432.92709
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1469.9668153871
Atomization energy at 298.15 K (kcal/mol): -1477.43228996
Atomization enthalpy at 298.15 K (kcal/mol): -1485.1362179531
Atomization free energy at 298.15 K (kcal/mol): -1374.0231993231