Molecule SMILES: COC(=O)C(C)OC=N
Rotational constants A, B, C (GHz): 2.1345, 1.2705, 0.83843
Dipole moment mu (Debye): 2.6196
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1368.5697
Zero-point vibrational energy (Hartree): 0.144607
Internal energy at 0 K (Hartree): -476.248637
Internal energy at 298.15 K (Hartree): -476.238254
Enthalpy at 298.15 K (Hartree): -476.23731
Free energy at 298.15 K (Hartree): -476.286021
Heat capacity at 298.15 K (cal/mol K): 34.92
Atomization energy at 0 K (kcal/mol): -1716.0626674981
Atomization energy at 298.15 K (kcal/mol): -1725.544328488
Atomization enthalpy at 298.15 K (kcal/mol): -1735.620240501
Atomization free energy at 298.15 K (kcal/mol): -1596.1318924