Molecule SMILES: c1cc([nH]c1N)O
Rotational constants A, B, C (GHz): 6.63826, 2.09321, 1.60499
Dipole moment mu (Debye): 0.343
Isotropic polarizability alpha (Bohr^3): 55.88
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 725.6234
Zero-point vibrational energy (Hartree): 0.102908
Internal energy at 0 K (Hartree): -340.65962
Internal energy at 298.15 K (Hartree): -340.652573
Enthalpy at 298.15 K (Hartree): -340.651629
Free energy at 298.15 K (Hartree): -340.69137
Heat capacity at 298.15 K (cal/mol K): 25.469
Atomization energy at 0 K (kcal/mol): -1279.235454837
Atomization energy at 298.15 K (kcal/mol): -1286.3670946221
Atomization enthalpy at 298.15 K (kcal/mol): -1293.479281628
Atomization free energy at 298.15 K (kcal/mol): -1194.283913926