Molecule SMILES: OCC1CN(C=O)C=N1
Rotational constants A, B, C (GHz): 5.32277, 0.85778, 0.77892
Dipole moment mu (Debye): 2.6334
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1413.5054
Zero-point vibrational energy (Hartree): 0.137186
Internal energy at 0 K (Hartree): -455.176272
Internal energy at 298.15 K (Hartree): -455.167785
Enthalpy at 298.15 K (Hartree): -455.166841
Free energy at 298.15 K (Hartree): -455.210316
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1658.724660132
Atomization energy at 298.15 K (kcal/mol): -1668.507525442
Atomization enthalpy at 298.15 K (kcal/mol): -1677.99044145
Atomization free energy at 298.15 K (kcal/mol): -1543.331402613