Molecule SMILES: COC(N)=NC(C)C=O
Rotational constants A, B, C (GHz): 2.43027, 1.14162, 0.87346
Dipole moment mu (Debye): 1.2022
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1370.3916
Zero-point vibrational energy (Hartree): 0.157047
Internal energy at 0 K (Hartree): -456.365925
Internal energy at 298.15 K (Hartree): -456.355692
Enthalpy at 298.15 K (Hartree): -456.354747
Free energy at 298.15 K (Hartree): -456.401106
Heat capacity at 298.15 K (cal/mol K): 36.47
Atomization energy at 0 K (kcal/mol): -1777.391004595
Atomization energy at 298.15 K (kcal/mol): -1787.855344679
Atomization enthalpy at 298.15 K (kcal/mol): -1798.523625188
Atomization free energy at 298.15 K (kcal/mol): -1649.3402630371