Molecule SMILES: c1cc(oc(=O)c1)N
Rotational constants A, B, C (GHz): 3.68695, 2.06143, 1.32307
Dipole moment mu (Debye): 5.2785
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 853.2152
Zero-point vibrational energy (Hartree): 0.096748
Internal energy at 0 K (Hartree): -398.669423
Internal energy at 298.15 K (Hartree): -398.66274
Enthalpy at 298.15 K (Hartree): -398.661796
Free energy at 298.15 K (Hartree): -398.700053
Heat capacity at 298.15 K (cal/mol K): 25.797
Atomization energy at 0 K (kcal/mol): -1393.809813111
Atomization energy at 298.15 K (kcal/mol): -1401.170493681
Atomization enthalpy at 298.15 K (kcal/mol): -1408.282053178
Atomization free energy at 298.15 K (kcal/mol): -1305.7659078481