Molecule SMILES: OC(C#N)C1=NC=CO1
Rotational constants A, B, C (GHz): 3.27477, 1.25664, 1.03057
Dipole moment mu (Debye): 4.4763
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1106.6765
Zero-point vibrational energy (Hartree): 0.08994
Internal energy at 0 K (Hartree): -452.772319
Internal energy at 298.15 K (Hartree): -452.764605
Enthalpy at 298.15 K (Hartree): -452.763661
Free energy at 298.15 K (Hartree): -452.805558
Heat capacity at 298.15 K (cal/mol K): 27.268
Atomization energy at 0 K (kcal/mol): -1405.925756883
Atomization energy at 298.15 K (kcal/mol): -1412.6394756741
Atomization enthalpy at 298.15 K (kcal/mol): -1419.750407662
Atomization free energy at 298.15 K (kcal/mol): -1316.7692781631