Molecule SMILES: OC1=NOC(=N1)C1CO1
Rotational constants A, B, C (GHz): 6.01159, 0.99553, 0.90532
Dipole moment mu (Debye): 3.5236
Isotropic polarizability alpha (Bohr^3): 61.22
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1207.2008
Zero-point vibrational energy (Hartree): 0.089526
Internal energy at 0 K (Hartree): -489.855874
Internal energy at 298.15 K (Hartree): -489.84861
Enthalpy at 298.15 K (Hartree): -489.847666
Free energy at 298.15 K (Hartree): -489.888405
Heat capacity at 298.15 K (cal/mol K): 26.202
Atomization energy at 0 K (kcal/mol): -1321.681418615
Atomization energy at 298.15 K (kcal/mol): -1328.676888947
Atomization enthalpy at 298.15 K (kcal/mol): -1335.787820935
Atomization free energy at 298.15 K (kcal/mol): -1231.824639851