Molecule SMILES: N=C1NC=C(CO1)C#N
Rotational constants A, B, C (GHz): 5.28715, 1.02973, 0.87722
Dipole moment mu (Debye): 2.6961
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1221.6387
Zero-point vibrational energy (Hartree): 0.103445
Internal energy at 0 K (Hartree): -432.906704
Internal energy at 298.15 K (Hartree): -432.899061
Enthalpy at 298.15 K (Hartree): -432.898117
Free energy at 298.15 K (Hartree): -432.939306
Heat capacity at 298.15 K (cal/mol K): 28.008
Atomization energy at 0 K (kcal/mol): -1477.982615353
Atomization energy at 298.15 K (kcal/mol): -1485.6294400271
Atomization enthalpy at 298.15 K (kcal/mol): -1493.33336802
Atomization free energy at 298.15 K (kcal/mol): -1381.688849267