Molecule SMILES: N=C1OC=C(O1)C#N
Rotational constants A, B, C (GHz): 6.85818, 1.4173, 1.17457
Dipole moment mu (Debye): 4.077
Isotropic polarizability alpha (Bohr^3): 58.06
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 902.3962
Zero-point vibrational energy (Hartree): 0.061136
Internal energy at 0 K (Hartree): -413.478297
Internal energy at 298.15 K (Hartree): -413.472095
Enthalpy at 298.15 K (Hartree): -413.47115
Free energy at 298.15 K (Hartree): -413.508898
Heat capacity at 298.15 K (cal/mol K): 22.33
Atomization energy at 0 K (kcal/mol): -1125.614976547
Atomization energy at 298.15 K (kcal/mol): -1130.611203205
Atomization enthalpy at 298.15 K (kcal/mol): -1135.943147178
Atomization free energy at 298.15 K (kcal/mol): -1057.301209262