Molecule SMILES: NC1=NC2COC2CO1
Rotational constants A, B, C (GHz): 3.1979, 1.52248, 1.22383
Dipole moment mu (Debye): 0.9672
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1025.6941
Zero-point vibrational energy (Hartree): 0.138621
Internal energy at 0 K (Hartree): -455.144746
Internal energy at 298.15 K (Hartree): -455.137232
Enthalpy at 298.15 K (Hartree): -455.136288
Free energy at 298.15 K (Hartree): -455.17689
Heat capacity at 298.15 K (cal/mol K): 28.972
Atomization energy at 0 K (kcal/mol): -1638.941811398
Atomization energy at 298.15 K (kcal/mol): -1649.335242965
Atomization enthalpy at 298.15 K (kcal/mol): -1658.818158973
Atomization free energy at 298.15 K (kcal/mol): -1522.356286779