Molecule SMILES: CC(C)OC(=NC)C=O
Rotational constants A, B, C (GHz): 2.91431, 0.95126, 0.80053
Dipole moment mu (Debye): 1.9795
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1506.7847
Zero-point vibrational energy (Hartree): 0.16672
Internal energy at 0 K (Hartree): -440.299998
Internal energy at 298.15 K (Hartree): -440.289186
Enthalpy at 298.15 K (Hartree): -440.288242
Free energy at 298.15 K (Hartree): -440.336469
Heat capacity at 298.15 K (cal/mol K): 37.569
Atomization energy at 0 K (kcal/mol): -1884.6253900961
Atomization energy at 298.15 K (kcal/mol): -1895.615582722
Atomization enthalpy at 298.15 K (kcal/mol): -1906.877486745
Atomization free energy at 298.15 K (kcal/mol): -1751.006761181