Molecule SMILES: Cc1ccoc1C(=O)N
Rotational constants A, B, C (GHz): 2.61059, 1.58751, 0.99326
Dipole moment mu (Debye): 3.2042
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1136.9387
Zero-point vibrational energy (Hartree): 0.124113
Internal energy at 0 K (Hartree): -437.961753
Internal energy at 298.15 K (Hartree): -437.952757
Enthalpy at 298.15 K (Hartree): -437.951812
Free energy at 298.15 K (Hartree): -437.996933
Heat capacity at 298.15 K (cal/mol K): 31.689
Atomization energy at 0 K (kcal/mol): -1673.0588482191
Atomization energy at 298.15 K (kcal/mol): -1681.6343862131
Atomization enthalpy at 298.15 K (kcal/mol): -1690.523678707
Atomization free energy at 298.15 K (kcal/mol): -1565.3720287291