Molecule SMILES: Cc1cc(ccn1)O
Rotational constants A, B, C (GHz): 3.90327, 1.8076, 1.24494
Dipole moment mu (Debye): 2.4831
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 934.3081
Zero-point vibrational energy (Hartree): 0.120366
Internal energy at 0 K (Hartree): -362.734746
Internal energy at 298.15 K (Hartree): -362.727638
Enthalpy at 298.15 K (Hartree): -362.726693
Free energy at 298.15 K (Hartree): -362.766425
Heat capacity at 298.15 K (cal/mol K): 26.666
Atomization energy at 0 K (kcal/mol): -1571.133816367
Atomization energy at 298.15 K (kcal/mol): -1580.0055386091
Atomization enthalpy at 298.15 K (kcal/mol): -1588.302462607
Atomization free energy at 298.15 K (kcal/mol): -1470.633229945