Molecule SMILES: CC(CO)(CO)OC=N
Rotational constants A, B, C (GHz): 2.4694, 1.1082, 0.94846
Dipole moment mu (Debye): 2.2625
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1320.8808
Zero-point vibrational energy (Hartree): 0.168033
Internal energy at 0 K (Hartree): -477.406306
Internal energy at 298.15 K (Hartree): -477.395585
Enthalpy at 298.15 K (Hartree): -477.394641
Free energy at 298.15 K (Hartree): -477.442103
Heat capacity at 298.15 K (cal/mol K): 38.37
Atomization energy at 0 K (kcal/mol): -1814.6587641051
Atomization energy at 298.15 K (kcal/mol): -1825.7054325411
Atomization enthalpy at 298.15 K (kcal/mol): -1836.967336564
Atomization free energy at 298.15 K (kcal/mol): -1680.361170452