Molecule SMILES: CC(O)C1=NC(C)CO1
Rotational constants A, B, C (GHz): 3.53813, 0.97906, 0.945
Dipole moment mu (Debye): 2.5251
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1371.6821
Zero-point vibrational energy (Hartree): 0.170268
Internal energy at 0 K (Hartree): -440.310288
Internal energy at 298.15 K (Hartree): -440.300635
Enthalpy at 298.15 K (Hartree): -440.29969
Free energy at 298.15 K (Hartree): -440.34541
Heat capacity at 298.15 K (cal/mol K): 34.949
Atomization energy at 0 K (kcal/mol): -1891.0824577061
Atomization energy at 298.15 K (kcal/mol): -1902.7999332631
Atomization enthalpy at 298.15 K (kcal/mol): -1914.061209777
Atomization free energy at 298.15 K (kcal/mol): -1756.6173191501