Molecule SMILES: CNC1=NC2C(C)C2O1
Rotational constants A, B, C (GHz): 3.39743, 1.18231, 1.14761
Dipole moment mu (Debye): 1.4279
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1186.3747
Zero-point vibrational energy (Hartree): 0.159969
Internal energy at 0 K (Hartree): -419.211274
Internal energy at 298.15 K (Hartree): -419.202375
Enthalpy at 298.15 K (Hartree): -419.201431
Free energy at 298.15 K (Hartree): -419.245129
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1817.021962999
Atomization energy at 298.15 K (kcal/mol): -1828.3240275981
Atomization enthalpy at 298.15 K (kcal/mol): -1838.992935616
Atomization free energy at 298.15 K (kcal/mol): -1688.395168179