Molecule SMILES: OC1=CC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.9931, 1.88201, 1.27913
Dipole moment mu (Debye): 4.9388
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 872.9604
Zero-point vibrational energy (Hartree): 0.096656
Internal energy at 0 K (Hartree): -398.632763
Internal energy at 298.15 K (Hartree): -398.626189
Enthalpy at 298.15 K (Hartree): -398.625245
Free energy at 298.15 K (Hartree): -398.663387
Heat capacity at 298.15 K (cal/mol K): 25.356
Atomization energy at 0 K (kcal/mol): -1370.805333171
Atomization energy at 298.15 K (kcal/mol): -1378.2344122221
Atomization enthalpy at 298.15 K (kcal/mol): -1385.345971719
Atomization free energy at 298.15 K (kcal/mol): -1282.757662854