Molecule SMILES: NC1=NC(CO1)C1CO1
Rotational constants A, B, C (GHz): 4.41515, 0.99352, 0.86371
Dipole moment mu (Debye): 2.272
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1309.0685
Zero-point vibrational energy (Hartree): 0.137206
Internal energy at 0 K (Hartree): -455.141104
Internal energy at 298.15 K (Hartree): -455.132815
Enthalpy at 298.15 K (Hartree): -455.13187
Free energy at 298.15 K (Hartree): -455.17516
Heat capacity at 298.15 K (cal/mol K): 30.309
Atomization energy at 0 K (kcal/mol): -1636.65642362
Atomization energy at 298.15 K (kcal/mol): -1646.563535712
Atomization enthalpy at 298.15 K (kcal/mol): -1656.045824211
Atomization free energy at 298.15 K (kcal/mol): -1521.270696209