Molecule SMILES: CNC1=NC(CO)CO1
Rotational constants A, B, C (GHz): 3.77929, 0.96514, 0.81558
Dipole moment mu (Debye): 3.4913
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1423.2694
Zero-point vibrational energy (Hartree): 0.160455
Internal energy at 0 K (Hartree): -456.360134
Internal energy at 298.15 K (Hartree): -456.350734
Enthalpy at 298.15 K (Hartree): -456.34979
Free energy at 298.15 K (Hartree): -456.395412
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -1773.757099976
Atomization energy at 298.15 K (kcal/mol): -1784.744155057
Atomization enthalpy at 298.15 K (kcal/mol): -1795.413063075
Atomization free energy at 298.15 K (kcal/mol): -1645.767226791