Molecule SMILES: Cc1cc(c(n1C)N)O
Rotational constants A, B, C (GHz): 2.43492, 1.52776, 0.9547
Dipole moment mu (Debye): 0.6351
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1228.8104
Zero-point vibrational energy (Hartree): 0.158477
Internal energy at 0 K (Hartree): -419.237694
Internal energy at 298.15 K (Hartree): -419.227452
Enthalpy at 298.15 K (Hartree): -419.226508
Free energy at 298.15 K (Hartree): -419.272835
Heat capacity at 298.15 K (cal/mol K): 36.612
Atomization energy at 0 K (kcal/mol): -1833.600750779
Atomization energy at 298.15 K (kcal/mol): -1844.0600707911
Atomization enthalpy at 298.15 K (kcal/mol): -1854.728978809
Atomization free energy at 298.15 K (kcal/mol): -1705.780932533