Molecule SMILES: CN=COC(C)C(N)=O
Rotational constants A, B, C (GHz): 3.52626, 0.83692, 0.75064
Dipole moment mu (Debye): 3.9575
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1560.8302
Zero-point vibrational energy (Hartree): 0.156902
Internal energy at 0 K (Hartree): -456.383678
Internal energy at 298.15 K (Hartree): -456.373168
Enthalpy at 298.15 K (Hartree): -456.372224
Free energy at 298.15 K (Hartree): -456.420023
Heat capacity at 298.15 K (cal/mol K): 36.891
Atomization energy at 0 K (kcal/mol): -1788.531171872
Atomization energy at 298.15 K (kcal/mol): -1798.821691963
Atomization enthalpy at 298.15 K (kcal/mol): -1809.490599981
Atomization free energy at 298.15 K (kcal/mol): -1661.21085079