Molecule SMILES: Cc1ccc(nc1O)C
Rotational constants A, B, C (GHz): 3.10206, 1.36139, 0.95731
Dipole moment mu (Debye): 0.8222
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1228.0161
Zero-point vibrational energy (Hartree): 0.148236
Internal energy at 0 K (Hartree): -402.04054
Internal energy at 298.15 K (Hartree): -402.031864
Enthalpy at 298.15 K (Hartree): -402.030919
Free energy at 298.15 K (Hartree): -402.07402
Heat capacity at 298.15 K (cal/mol K): 32.351
Atomization energy at 0 K (kcal/mol): -1858.8316326511
Atomization energy at 298.15 K (kcal/mol): -1869.3857065221
Atomization enthalpy at 298.15 K (kcal/mol): -1879.460991026
Atomization free energy at 298.15 K (kcal/mol): -1736.9631097611