Molecule SMILES: c1cc(oc1N)O
Rotational constants A, B, C (GHz): 6.52191, 2.21118, 1.66614
Dipole moment mu (Debye): 2.0293
Isotropic polarizability alpha (Bohr^3): 52.69
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 693.7941
Zero-point vibrational energy (Hartree): 0.090593
Internal energy at 0 K (Hartree): -360.534222
Internal energy at 298.15 K (Hartree): -360.527751
Enthalpy at 298.15 K (Hartree): -360.526806
Free energy at 298.15 K (Hartree): -360.564276
Heat capacity at 298.15 K (cal/mol K): 23.908
Atomization energy at 0 K (kcal/mol): -1212.81801975
Atomization energy at 298.15 K (kcal/mol): -1219.4225519751
Atomization enthalpy at 298.15 K (kcal/mol): -1225.941115467
Atomization free energy at 298.15 K (kcal/mol): -1133.539787708