Molecule SMILES: CN1C=CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.26008, 1.4734, 1.02135
Dipole moment mu (Debye): 4.3462
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1101.4859
Zero-point vibrational energy (Hartree): 0.113598
Internal energy at 0 K (Hartree): -454.012308
Internal energy at 298.15 K (Hartree): -454.004265
Enthalpy at 298.15 K (Hartree): -454.003321
Free energy at 298.15 K (Hartree): -454.045929
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1556.17839437
Atomization energy at 298.15 K (kcal/mol): -1564.462768188
Atomization enthalpy at 298.15 K (kcal/mol): -1572.7596921861
Atomization free energy at 298.15 K (kcal/mol): -1453.890662316