Molecule SMILES: Cc1ccoc(=O)c1C
Rotational constants A, B, C (GHz): 2.30532, 1.81985, 1.02995
Dipole moment mu (Debye): 4.5898
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1126.0257
Zero-point vibrational energy (Hartree): 0.135142
Internal energy at 0 K (Hartree): -421.90168
Internal energy at 298.15 K (Hartree): -421.892956
Enthalpy at 298.15 K (Hartree): -421.892012
Free energy at 298.15 K (Hartree): -421.935783
Heat capacity at 298.15 K (cal/mol K): 31.553
Atomization energy at 0 K (kcal/mol): -1783.9666714061
Atomization energy at 298.15 K (kcal/mol): -1793.6020721011
Atomization enthalpy at 298.15 K (kcal/mol): -1803.0849881091
Atomization free energy at 298.15 K (kcal/mol): -1669.2266507561