Molecule SMILES: CC(=O)N(C)C(=N)OC
Rotational constants A, B, C (GHz): 3.28113, 1.11397, 0.84589
Dipole moment mu (Debye): 4.1931
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1366.8984
Zero-point vibrational energy (Hartree): 0.157723
Internal energy at 0 K (Hartree): -456.381562
Internal energy at 298.15 K (Hartree): -456.371284
Enthalpy at 298.15 K (Hartree): -456.37034
Free energy at 298.15 K (Hartree): -456.418256
Heat capacity at 298.15 K (cal/mol K): 35.724
Atomization energy at 0 K (kcal/mol): -1787.203362828
Atomization energy at 298.15 K (kcal/mol): -1797.639465007
Atomization enthalpy at 298.15 K (kcal/mol): -1808.308373025
Atomization free energy at 298.15 K (kcal/mol): -1660.102042387