Molecule SMILES: OCC(CO)COC=N
Rotational constants A, B, C (GHz): 3.12097, 0.7784, 0.64654
Dipole moment mu (Debye): 4.7248
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1696.6413
Zero-point vibrational energy (Hartree): 0.16907
Internal energy at 0 K (Hartree): -477.402153
Internal energy at 298.15 K (Hartree): -477.39147
Enthalpy at 298.15 K (Hartree): -477.390526
Free energy at 298.15 K (Hartree): -477.439217
Heat capacity at 298.15 K (cal/mol K): 36.879
Atomization energy at 0 K (kcal/mol): -1812.0527192281
Atomization energy at 298.15 K (kcal/mol): -1823.123233006
Atomization enthalpy at 298.15 K (kcal/mol): -1834.385137029
Atomization free energy at 298.15 K (kcal/mol): -1678.550179478