Molecule SMILES: OC1=C(OC=N1)C1CN1
Rotational constants A, B, C (GHz): 3.22718, 1.31609, 1.00251
Dipole moment mu (Debye): 1.7529
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1136.053
Zero-point vibrational energy (Hartree): 0.114366
Internal energy at 0 K (Hartree): -453.944287
Internal energy at 298.15 K (Hartree): -453.936695
Enthalpy at 298.15 K (Hartree): -453.935751
Free energy at 298.15 K (Hartree): -453.976975
Heat capacity at 298.15 K (cal/mol K): 28.098
Atomization energy at 0 K (kcal/mol): -1513.494604681
Atomization energy at 298.15 K (kcal/mol): -1522.061985058
Atomization enthalpy at 298.15 K (kcal/mol): -1530.358909056
Atomization free energy at 298.15 K (kcal/mol): -1410.62140673