Molecule SMILES: Cc1cc(oc1)N(=O)=O
Rotational constants A, B, C (GHz): 4.56461, 1.08486, 0.88133
Dipole moment mu (Debye): 5.3746
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0851
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1240.2662
Zero-point vibrational energy (Hartree): 0.100371
Internal energy at 0 K (Hartree): -473.772178
Internal energy at 298.15 K (Hartree): -473.764409
Enthalpy at 298.15 K (Hartree): -473.763464
Free energy at 298.15 K (Hartree): -473.805112
Heat capacity at 298.15 K (cal/mol K): 27.715
Atomization energy at 0 K (kcal/mol): -1417.7655966951
Atomization energy at 298.15 K (kcal/mol): -1425.3333552351
Atomization enthalpy at 298.15 K (kcal/mol): -1433.0366557191
Atomization free energy at 298.15 K (kcal/mol): -1321.7843300911