Molecule SMILES: CCOC=NC(C)C=O
Rotational constants A, B, C (GHz): 5.11364, 0.57531, 0.54528
Dipole moment mu (Debye): 4.1868
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 2053.0592
Zero-point vibrational energy (Hartree): 0.166846
Internal energy at 0 K (Hartree): -440.292241
Internal energy at 298.15 K (Hartree): -440.2814
Enthalpy at 298.15 K (Hartree): -440.280456
Free energy at 298.15 K (Hartree): -440.329968
Heat capacity at 298.15 K (cal/mol K): 36.886
Atomization energy at 0 K (kcal/mol): -1879.757802783
Atomization energy at 298.15 K (kcal/mol): -1890.7297976481
Atomization enthalpy at 298.15 K (kcal/mol): -1901.991701671
Atomization free energy at 298.15 K (kcal/mol): -1746.9273251721