Molecule SMILES: OC1=CNC(=N1)C1CO1
Rotational constants A, B, C (GHz): 5.51477, 0.98214, 0.88098
Dipole moment mu (Debye): 1.8739
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1258.0741
Zero-point vibrational energy (Hartree): 0.113939
Internal energy at 0 K (Hartree): -453.959846
Internal energy at 298.15 K (Hartree): -453.952205
Enthalpy at 298.15 K (Hartree): -453.951261
Free energy at 298.15 K (Hartree): -453.992313
Heat capacity at 298.15 K (cal/mol K): 28.715
Atomization energy at 0 K (kcal/mol): -1523.258017212
Atomization energy at 298.15 K (kcal/mol): -1531.794649648
Atomization enthalpy at 298.15 K (kcal/mol): -1540.091573646
Atomization free energy at 298.15 K (kcal/mol): -1420.246139772