Molecule SMILES: CN=c1cnoc(n1)O
Rotational constants A, B, C (GHz): 3.08352, 1.36064, 0.94957
Dipole moment mu (Debye): 1.5899
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1159.7505
Zero-point vibrational energy (Hartree): 0.100441
Internal energy at 0 K (Hartree): -469.990636
Internal energy at 298.15 K (Hartree): -469.982648
Enthalpy at 298.15 K (Hartree): -469.981704
Free energy at 298.15 K (Hartree): -470.023838
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1393.974847978
Atomization energy at 298.15 K (kcal/mol): -1401.404554538
Atomization enthalpy at 298.15 K (kcal/mol): -1409.108482531
Atomization free energy at 298.15 K (kcal/mol): -1297.80156362