Molecule SMILES: OCCOC1=NCCN1
Rotational constants A, B, C (GHz): 4.87939, 0.79201, 0.7188
Dipole moment mu (Debye): 2.0939
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1584.1848
Zero-point vibrational energy (Hartree): 0.160871
Internal energy at 0 K (Hartree): -456.352664
Internal energy at 298.15 K (Hartree): -456.343646
Enthalpy at 298.15 K (Hartree): -456.342702
Free energy at 298.15 K (Hartree): -456.387538
Heat capacity at 298.15 K (cal/mol K): 32.47
Atomization energy at 0 K (kcal/mol): -1769.0696077461
Atomization energy at 298.15 K (kcal/mol): -1780.296371265
Atomization enthalpy at 298.15 K (kcal/mol): -1790.965279283
Atomization free energy at 298.15 K (kcal/mol): -1640.826220925