Molecule SMILES: OCC(O)COC=N
Rotational constants A, B, C (GHz): 3.8806, 0.98483, 0.85785
Dipole moment mu (Debye): 3.7552
Isotropic polarizability alpha (Bohr^3): 63.4
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1317.4801
Zero-point vibrational energy (Hartree): 0.140392
Internal energy at 0 K (Hartree): -438.116638
Internal energy at 298.15 K (Hartree): -438.107393
Enthalpy at 298.15 K (Hartree): -438.106449
Free energy at 298.15 K (Hartree): -438.151891
Heat capacity at 298.15 K (cal/mol K): 31.963
Atomization energy at 0 K (kcal/mol): -1537.0801579551
Atomization energy at 298.15 K (kcal/mol): -1546.386743934
Atomization enthalpy at 298.15 K (kcal/mol): -1555.870287451
Atomization free energy at 298.15 K (kcal/mol): -1424.939279583