Molecule SMILES: Cc1cc(n[nH]1)O
Rotational constants A, B, C (GHz): 7.56568, 2.00939, 1.60358
Dipole moment mu (Debye): 2.4854
Isotropic polarizability alpha (Bohr^3): 55.89
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 736.1172
Zero-point vibrational energy (Hartree): 0.102979
Internal energy at 0 K (Hartree): -340.66616
Internal energy at 298.15 K (Hartree): -340.659386
Enthalpy at 298.15 K (Hartree): -340.658442
Free energy at 298.15 K (Hartree): -340.69849
Heat capacity at 298.15 K (cal/mol K): 24.122
Atomization energy at 0 K (kcal/mol): -1283.339363697
Atomization energy at 298.15 K (kcal/mol): -1290.642313439
Atomization enthalpy at 298.15 K (kcal/mol): -1297.754500445
Atomization free energy at 298.15 K (kcal/mol): -1198.751778006