Molecule SMILES: CC(O)C1=CC(=N)OC1
Rotational constants A, B, C (GHz): 3.63265, 1.02257, 0.8386
Dipole moment mu (Debye): 2.6929
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1357.5939
Zero-point vibrational energy (Hartree): 0.147624
Internal energy at 0 K (Hartree): -439.110098
Internal energy at 298.15 K (Hartree): -439.101322
Enthalpy at 298.15 K (Hartree): -439.100378
Free energy at 298.15 K (Hartree): -439.143967
Heat capacity at 298.15 K (cal/mol K): 32.659
Atomization energy at 0 K (kcal/mol): -1765.8040509101
Atomization energy at 298.15 K (kcal/mol): -1776.294746372
Atomization enthalpy at 298.15 K (kcal/mol): -1786.370658385
Atomization free energy at 298.15 K (kcal/mol): -1643.9236053491