Molecule SMILES: COc1cc([nH]n1)C=O
Rotational constants A, B, C (GHz): 6.83297, 0.87511, 0.77957
Dipole moment mu (Debye): 1.6842
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1386.2779
Zero-point vibrational energy (Hartree): 0.113237
Internal energy at 0 K (Hartree): -453.971704
Internal energy at 298.15 K (Hartree): -453.963487
Enthalpy at 298.15 K (Hartree): -453.962543
Free energy at 298.15 K (Hartree): -454.004899
Heat capacity at 298.15 K (cal/mol K): 29.179
Atomization energy at 0 K (kcal/mol): -1530.699018934
Atomization energy at 298.15 K (kcal/mol): -1538.874206186
Atomization enthalpy at 298.15 K (kcal/mol): -1547.171130184
Atomization free energy at 298.15 K (kcal/mol): -1428.1439680461