Molecule SMILES: CC(O)C1=CC=C(N)O1
Rotational constants A, B, C (GHz): 3.24297, 1.06878, 0.95864
Dipole moment mu (Debye): 2.3786
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1292.5305
Zero-point vibrational energy (Hartree): 0.147069
Internal energy at 0 K (Hartree): -439.113164
Internal energy at 298.15 K (Hartree): -439.103827
Enthalpy at 298.15 K (Hartree): -439.102883
Free energy at 298.15 K (Hartree): -439.14757
Heat capacity at 298.15 K (cal/mol K): 34.443
Atomization energy at 0 K (kcal/mol): -1767.7279935041
Atomization energy at 298.15 K (kcal/mol): -1777.8666564171
Atomization enthalpy at 298.15 K (kcal/mol): -1787.94256843
Atomization free energy at 298.15 K (kcal/mol): -1646.1845202761