Molecule SMILES: OC1C2NC2C1C#N
Rotational constants A, B, C (GHz): 3.31903, 2.01383, 1.60153
Dipole moment mu (Debye): 5.7601
Isotropic polarizability alpha (Bohr^3): 61.29
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 806.106
Zero-point vibrational energy (Hartree): 0.108421
Internal energy at 0 K (Hartree): -378.682709
Internal energy at 298.15 K (Hartree): -378.675874
Enthalpy at 298.15 K (Hartree): -378.674929
Free energy at 298.15 K (Hartree): -378.713838
Heat capacity at 298.15 K (cal/mol K): 25.741
Atomization energy at 0 K (kcal/mol): -1389.87595919
Atomization energy at 298.15 K (kcal/mol): -1398.029811136
Atomization enthalpy at 298.15 K (kcal/mol): -1405.733739129
Atomization free energy at 298.15 K (kcal/mol): -1295.407616785