Molecule SMILES: CC(O)C(CO)OC=N
Rotational constants A, B, C (GHz): 1.8936, 1.27263, 0.929
Dipole moment mu (Debye): 3.8204
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1346.3568
Zero-point vibrational energy (Hartree): 0.16892
Internal energy at 0 K (Hartree): -477.413663
Internal energy at 298.15 K (Hartree): -477.403368
Enthalpy at 298.15 K (Hartree): -477.402424
Free energy at 298.15 K (Hartree): -477.449506
Heat capacity at 298.15 K (cal/mol K): 36.904
Atomization energy at 0 K (kcal/mol): -1819.2753478181
Atomization energy at 298.15 K (kcal/mol): -1830.589335088
Atomization enthalpy at 298.15 K (kcal/mol): -1841.851239111
Atomization free energy at 298.15 K (kcal/mol): -1685.006619579