Molecule SMILES: CCc1ccoc(=O)c1
Rotational constants A, B, C (GHz): 3.34812, 1.12739, 0.89979
Dipole moment mu (Debye): 4.9657
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1289.9016
Zero-point vibrational energy (Hartree): 0.136446
Internal energy at 0 K (Hartree): -421.896476
Internal energy at 298.15 K (Hartree): -421.888298
Enthalpy at 298.15 K (Hartree): -421.887354
Free energy at 298.15 K (Hartree): -421.929823
Heat capacity at 298.15 K (cal/mol K): 30.41
Atomization energy at 0 K (kcal/mol): -1780.7011145701
Atomization energy at 298.15 K (kcal/mol): -1790.6791351791
Atomization enthalpy at 298.15 K (kcal/mol): -1800.1620511871
Atomization free energy at 298.15 K (kcal/mol): -1665.4866971161