Molecule SMILES: NC1=NOC(=N1)C1CO1
Rotational constants A, B, C (GHz): 5.96811, 0.99484, 0.90441
Dipole moment mu (Debye): 2.0435
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1233.219
Zero-point vibrational energy (Hartree): 0.101866
Internal energy at 0 K (Hartree): -469.981486
Internal energy at 298.15 K (Hartree): -469.97392
Enthalpy at 298.15 K (Hartree): -469.972975
Free energy at 298.15 K (Hartree): -470.01417
Heat capacity at 298.15 K (cal/mol K): 27.663
Atomization energy at 0 K (kcal/mol): -1388.233140628
Atomization energy at 298.15 K (kcal/mol): -1395.927655986
Atomization enthalpy at 298.15 K (kcal/mol): -1403.63095647
Atomization free energy at 298.15 K (kcal/mol): -1291.734806608