Molecule SMILES: CC(=O)C1=CCOC1=N
Rotational constants A, B, C (GHz): 2.81304, 1.43622, 0.96203
Dipole moment mu (Debye): 2.7151
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1167.5852
Zero-point vibrational energy (Hartree): 0.123796
Internal energy at 0 K (Hartree): -437.931449
Internal energy at 298.15 K (Hartree): -437.923108
Enthalpy at 298.15 K (Hartree): -437.922164
Free energy at 298.15 K (Hartree): -437.965266
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1654.0428154831
Atomization energy at 298.15 K (kcal/mol): -1663.0293718721
Atomization enthalpy at 298.15 K (kcal/mol): -1671.919291875
Atomization free energy at 298.15 K (kcal/mol): -1545.500701226