Molecule SMILES: NC1=CN=C(O)OC1=N
Rotational constants A, B, C (GHz): 3.30915, 1.45127, 1.00992
Dipole moment mu (Debye): 1.6614
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1084.4137
Zero-point vibrational energy (Hartree): 0.102872
Internal energy at 0 K (Hartree): -470.050653
Internal energy at 298.15 K (Hartree): -470.04314
Enthalpy at 298.15 K (Hartree): -470.042196
Free energy at 298.15 K (Hartree): -470.08245
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1431.636055631
Atomization energy at 298.15 K (kcal/mol): -1439.363828966
Atomization enthalpy at 298.15 K (kcal/mol): -1447.067756959
Atomization free energy at 298.15 K (kcal/mol): -1334.581121128