Molecule SMILES: CN=c1ncoc(n1)O
Rotational constants A, B, C (GHz): 4.12237, 1.19341, 0.93077
Dipole moment mu (Debye): 5.0348
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1185.9261
Zero-point vibrational energy (Hartree): 0.101159
Internal energy at 0 K (Hartree): -470.033421
Internal energy at 298.15 K (Hartree): -470.025551
Enthalpy at 298.15 K (Hartree): -470.024606
Free energy at 298.15 K (Hartree): -470.066319
Heat capacity at 298.15 K (cal/mol K): 28.413
Atomization energy at 0 K (kcal/mol): -1420.822820543
Atomization energy at 298.15 K (kcal/mol): -1428.326573165
Atomization enthalpy at 298.15 K (kcal/mol): -1436.029873649
Atomization free energy at 298.15 K (kcal/mol): -1324.458773449