Molecule SMILES: Cc1ccoc(=O)c1N
Rotational constants A, B, C (GHz): 2.37439, 1.84266, 1.04521
Dipole moment mu (Debye): 4.1758
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1091.3031
Zero-point vibrational energy (Hartree): 0.124977
Internal energy at 0 K (Hartree): -437.955961
Internal energy at 298.15 K (Hartree): -437.947804
Enthalpy at 298.15 K (Hartree): -437.94686
Free energy at 298.15 K (Hartree): -437.988495
Heat capacity at 298.15 K (cal/mol K): 31.069
Atomization energy at 0 K (kcal/mol): -1669.424316091
Atomization energy at 298.15 K (kcal/mol): -1678.5263341361
Atomization enthalpy at 298.15 K (kcal/mol): -1687.416254139
Atomization free energy at 298.15 K (kcal/mol): -1560.077107787