Molecule SMILES: Cc1c(cc(n1C)N)O
Rotational constants A, B, C (GHz): 2.41569, 1.53462, 0.95367
Dipole moment mu (Debye): 2.0667
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.1655
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1225.4035
Zero-point vibrational energy (Hartree): 0.158392
Internal energy at 0 K (Hartree): -419.237323
Internal energy at 298.15 K (Hartree): -419.22704
Enthalpy at 298.15 K (Hartree): -419.226096
Free energy at 298.15 K (Hartree): -419.272348
Heat capacity at 298.15 K (cal/mol K): 36.706
Atomization energy at 0 K (kcal/mol): -1833.36794494
Atomization energy at 298.15 K (kcal/mol): -1843.801537083
Atomization enthalpy at 298.15 K (kcal/mol): -1854.470445101
Atomization free energy at 298.15 K (kcal/mol): -1705.47533565