Molecule SMILES: COC1OC=NCC1O
Rotational constants A, B, C (GHz): 2.91369, 1.39405, 1.10174
Dipole moment mu (Debye): 3.4041
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1129.5558
Zero-point vibrational energy (Hartree): 0.147945
Internal energy at 0 K (Hartree): -476.223317
Internal energy at 298.15 K (Hartree): -476.214654
Enthalpy at 298.15 K (Hartree): -476.21371
Free energy at 298.15 K (Hartree): -476.256823
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1700.1741396181
Atomization energy at 298.15 K (kcal/mol): -1710.735116088
Atomization enthalpy at 298.15 K (kcal/mol): -1720.811028101
Atomization free energy at 298.15 K (kcal/mol): -1577.809884618