Molecule SMILES: COc1cc(=O)nco1
Rotational constants A, B, C (GHz): 4.15234, 1.18272, 0.92594
Dipole moment mu (Debye): 6.7959
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1180.0764
Zero-point vibrational energy (Hartree): 0.100971
Internal energy at 0 K (Hartree): -473.862679
Internal energy at 298.15 K (Hartree): -473.854804
Enthalpy at 298.15 K (Hartree): -473.85386
Free energy at 298.15 K (Hartree): -473.895927
Heat capacity at 298.15 K (cal/mol K): 27.841
Atomization energy at 0 K (kcal/mol): -1474.5557887041
Atomization energy at 298.15 K (kcal/mol): -1482.05703129
Atomization enthalpy at 298.15 K (kcal/mol): -1489.760959283
Atomization free energy at 298.15 K (kcal/mol): -1378.771559926