Molecule SMILES: NC1=NCC2OCC1O2
Rotational constants A, B, C (GHz): 2.82527, 1.79082, 1.434
Dipole moment mu (Debye): 2.4752
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 939.0229
Zero-point vibrational energy (Hartree): 0.139441
Internal energy at 0 K (Hartree): -455.157912
Internal energy at 298.15 K (Hartree): -455.150867
Enthalpy at 298.15 K (Hartree): -455.149923
Free energy at 298.15 K (Hartree): -455.18917
Heat capacity at 298.15 K (cal/mol K): 28.214
Atomization energy at 0 K (kcal/mol): -1647.203594892
Atomization energy at 298.15 K (kcal/mol): -1657.89132818
Atomization enthalpy at 298.15 K (kcal/mol): -1667.374244188
Atomization free energy at 298.15 K (kcal/mol): -1530.062097299