Molecule SMILES: NC1=NC2COC(C2)O1
Rotational constants A, B, C (GHz): 3.18635, 1.64443, 1.44619
Dipole moment mu (Debye): 0.2967
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 942.7247
Zero-point vibrational energy (Hartree): 0.139969
Internal energy at 0 K (Hartree): -455.177786
Internal energy at 298.15 K (Hartree): -455.170934
Enthalpy at 298.15 K (Hartree): -455.16999
Free energy at 298.15 K (Hartree): -455.208782
Heat capacity at 298.15 K (cal/mol K): 28.021
Atomization energy at 0 K (kcal/mol): -1659.674708758
Atomization energy at 298.15 K (kcal/mol): -1670.483551283
Atomization enthalpy at 298.15 K (kcal/mol): -1679.966467291
Atomization free energy at 298.15 K (kcal/mol): -1542.368803807