Molecule SMILES: Cc1cc(cc(n1)N)O
Rotational constants A, B, C (GHz): 1.94698, 1.77496, 0.9345
Dipole moment mu (Debye): 1.2733
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1216.8107
Zero-point vibrational energy (Hartree): 0.137198
Internal energy at 0 K (Hartree): -418.089407
Internal energy at 298.15 K (Hartree): -418.080949
Enthalpy at 298.15 K (Hartree): -418.080005
Free energy at 298.15 K (Hartree): -418.122367
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1740.8919436101
Atomization energy at 298.15 K (kcal/mol): -1750.69363419
Atomization enthalpy at 298.15 K (kcal/mol): -1760.1765501981
Atomization free energy at 298.15 K (kcal/mol): -1625.074490007