Molecule SMILES: OC(C#N)C1=CN=CO1
Rotational constants A, B, C (GHz): 3.39511, 1.1489, 1.05474
Dipole moment mu (Debye): 2.3676
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1120.5469
Zero-point vibrational energy (Hartree): 0.090037
Internal energy at 0 K (Hartree): -452.770344
Internal energy at 298.15 K (Hartree): -452.762591
Enthalpy at 298.15 K (Hartree): -452.761647
Free energy at 298.15 K (Hartree): -452.80359
Heat capacity at 298.15 K (cal/mol K): 27.248
Atomization energy at 0 K (kcal/mol): -1404.6864266081
Atomization energy at 298.15 K (kcal/mol): -1411.375672548
Atomization enthalpy at 298.15 K (kcal/mol): -1418.486604536
Atomization free energy at 298.15 K (kcal/mol): -1315.534340451