Molecule SMILES: COc1ccc(=O)on1
Rotational constants A, B, C (GHz): 4.86288, 1.0929, 0.8974
Dipole moment mu (Debye): 4.8577
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1214.6148
Zero-point vibrational energy (Hartree): 0.100381
Internal energy at 0 K (Hartree): -473.823898
Internal energy at 298.15 K (Hartree): -473.816163
Enthalpy at 298.15 K (Hartree): -473.815219
Free energy at 298.15 K (Hartree): -473.856452
Heat capacity at 298.15 K (cal/mol K): 28.176
Atomization energy at 0 K (kcal/mol): -1450.220362175
Atomization energy at 298.15 K (kcal/mol): -1457.809456021
Atomization enthalpy at 298.15 K (kcal/mol): -1465.513384014
Atomization free energy at 298.15 K (kcal/mol): -1354.000642151