Molecule SMILES: CC1OC(C)=NC1C=O
Rotational constants A, B, C (GHz): 3.13244, 1.22697, 0.96796
Dipole moment mu (Debye): 2.2503
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1229.4585
Zero-point vibrational energy (Hartree): 0.145792
Internal energy at 0 K (Hartree): -439.123728
Internal energy at 298.15 K (Hartree): -439.114465
Enthalpy at 298.15 K (Hartree): -439.11352
Free energy at 298.15 K (Hartree): -439.158857
Heat capacity at 298.15 K (cal/mol K): 32.708
Atomization energy at 0 K (kcal/mol): -1774.3569985801
Atomization energy at 298.15 K (kcal/mol): -1784.542097159
Atomization enthalpy at 298.15 K (kcal/mol): -1794.617381663
Atomization free energy at 298.15 K (kcal/mol): -1653.2672143591