Molecule SMILES: NC1=C(OC=N)OC=C1
Rotational constants A, B, C (GHz): 3.2079, 1.19192, 0.90722
Dipole moment mu (Debye): 2.7003
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1231.923
Zero-point vibrational energy (Hartree): 0.112905
Internal energy at 0 K (Hartree): -453.952998
Internal energy at 298.15 K (Hartree): -453.944628
Enthalpy at 298.15 K (Hartree): -453.943684
Free energy at 298.15 K (Hartree): -453.986957
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -1518.96083558
Atomization energy at 298.15 K (kcal/mol): -1527.040013955
Atomization enthalpy at 298.15 K (kcal/mol): -1535.336937953
Atomization free energy at 298.15 K (kcal/mol): -1416.885201568