Molecule SMILES: C1OC11C2C3CN=C1N23
Rotational constants A, B, C (GHz): 4.0892, 1.59045, 1.37213
Dipole moment mu (Debye): 2.8983
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 921.1265
Zero-point vibrational energy (Hartree): 0.113064
Internal energy at 0 K (Hartree): -416.669245
Internal energy at 298.15 K (Hartree): -416.662873
Enthalpy at 298.15 K (Hartree): -416.661929
Free energy at 298.15 K (Hartree): -416.6998
Heat capacity at 298.15 K (cal/mol K): 25.714
Atomization energy at 0 K (kcal/mol): -1477.5791270661
Atomization energy at 298.15 K (kcal/mol): -1486.9126959321
Atomization enthalpy at 298.15 K (kcal/mol): -1495.20961993
Atomization free energy at 298.15 K (kcal/mol): -1373.6234760901