Molecule SMILES: Cn1ccc(c1O)CO
Rotational constants A, B, C (GHz): 2.97713, 1.34708, 0.96058
Dipole moment mu (Debye): 1.4098
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1210.7691
Zero-point vibrational energy (Hartree): 0.148236
Internal energy at 0 K (Hartree): -439.115203
Internal energy at 298.15 K (Hartree): -439.106179
Enthalpy at 298.15 K (Hartree): -439.105235
Free energy at 298.15 K (Hartree): -439.149228
Heat capacity at 298.15 K (cal/mol K): 33.248
Atomization energy at 0 K (kcal/mol): -1769.0074843551
Atomization energy at 298.15 K (kcal/mol): -1779.3425575851
Atomization enthalpy at 298.15 K (kcal/mol): -1789.418469598
Atomization free energy at 298.15 K (kcal/mol): -1647.224930198