Molecule SMILES: CC1OC(C)=NC1C
Rotational constants A, B, C (GHz): 3.26503, 1.78153, 1.30231
Dipole moment mu (Debye): 1.3529
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1004.7005
Zero-point vibrational energy (Hartree): 0.165035
Internal energy at 0 K (Hartree): -365.102307
Internal energy at 298.15 K (Hartree): -365.093699
Enthalpy at 298.15 K (Hartree): -365.092755
Free energy at 298.15 K (Hartree): -365.135536
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -1801.0964120881
Atomization energy at 298.15 K (kcal/mol): -1812.581081806
Atomization enthalpy at 298.15 K (kcal/mol): -1823.250617333
Atomization free energy at 298.15 K (kcal/mol): -1674.826541072