Molecule SMILES: OC1=NOC=C1C1CO1
Rotational constants A, B, C (GHz): 3.16848, 1.2905, 0.9726
Dipole moment mu (Debye): 1.9777
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1138.848
Zero-point vibrational energy (Hartree): 0.101151
Internal energy at 0 K (Hartree): -473.788141
Internal energy at 298.15 K (Hartree): -473.7807
Enthalpy at 298.15 K (Hartree): -473.779755
Free energy at 298.15 K (Hartree): -473.820892
Heat capacity at 298.15 K (cal/mol K): 27.283
Atomization energy at 0 K (kcal/mol): -1427.782522862
Atomization energy at 298.15 K (kcal/mol): -1435.556104354
Atomization enthalpy at 298.15 K (kcal/mol): -1443.259404838
Atomization free energy at 298.15 K (kcal/mol): -1331.686422111