Molecule SMILES: OC1COCC(=N)OC1
Rotational constants A, B, C (GHz): 3.08008, 1.27265, 0.96213
Dipole moment mu (Debye): 3.1106
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1196.4741
Zero-point vibrational energy (Hartree): 0.148667
Internal energy at 0 K (Hartree): -476.214
Internal energy at 298.15 K (Hartree): -476.205648
Enthalpy at 298.15 K (Hartree): -476.204703
Free energy at 298.15 K (Hartree): -476.247012
Heat capacity at 298.15 K (cal/mol K): 31.607
Atomization energy at 0 K (kcal/mol): -1694.3276382651
Atomization energy at 298.15 K (kcal/mol): -1705.083770034
Atomization enthalpy at 298.15 K (kcal/mol): -1715.159054538
Atomization free energy at 298.15 K (kcal/mol): -1571.653393819