Molecule SMILES: NC1=NCC2OC1C2O
Rotational constants A, B, C (GHz): 2.80046, 1.56357, 1.25295
Dipole moment mu (Debye): 2.789
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1023.4493
Zero-point vibrational energy (Hartree): 0.1378
Internal energy at 0 K (Hartree): -455.123722
Internal energy at 298.15 K (Hartree): -455.116125
Enthalpy at 298.15 K (Hartree): -455.115181
Free energy at 298.15 K (Hartree): -455.155335
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1625.749062182
Atomization energy at 298.15 K (kcal/mol): -1636.090410502
Atomization enthalpy at 298.15 K (kcal/mol): -1645.57332651
Atomization free energy at 298.15 K (kcal/mol): -1508.830330284