Molecule SMILES: OCC1OC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 2.62334, 1.45746, 1.20321
Dipole moment mu (Debye): 4.4817
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1054.2595
Zero-point vibrational energy (Hartree): 0.112814
Internal energy at 0 K (Hartree): -491.095515
Internal energy at 298.15 K (Hartree): -491.08743
Enthalpy at 298.15 K (Hartree): -491.086486
Free energy at 298.15 K (Hartree): -491.128994
Heat capacity at 298.15 K (cal/mol K): 29.412
Atomization energy at 0 K (kcal/mol): -1471.71568297
Atomization energy at 298.15 K (kcal/mol): -1479.973073901
Atomization enthalpy at 298.15 K (kcal/mol): -1488.269997899
Atomization free energy at 298.15 K (kcal/mol): -1369.082820966