Molecule SMILES: Cc1cc(cc(n1)O)N
Rotational constants A, B, C (GHz): 1.95441, 1.77559, 0.93633
Dipole moment mu (Debye): 2.5823
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1215.6003
Zero-point vibrational energy (Hartree): 0.137534
Internal energy at 0 K (Hartree): -418.095185
Internal energy at 298.15 K (Hartree): -418.086828
Enthalpy at 298.15 K (Hartree): -418.085883
Free energy at 298.15 K (Hartree): -418.127961
Heat capacity at 298.15 K (cal/mol K): 32.351
Atomization energy at 0 K (kcal/mol): -1744.5176906121
Atomization energy at 298.15 K (kcal/mol): -1754.3827596011
Atomization enthalpy at 298.15 K (kcal/mol): -1763.8650481001
Atomization free energy at 298.15 K (kcal/mol): -1628.5847753531