Molecule SMILES: CCc1ccc(o1)C=O
Rotational constants A, B, C (GHz): 3.08239, 1.10516, 0.85423
Dipole moment mu (Debye): 4.1892
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1345.2802
Zero-point vibrational energy (Hartree): 0.135624
Internal energy at 0 K (Hartree): -421.881195
Internal energy at 298.15 K (Hartree): -421.872677
Enthalpy at 298.15 K (Hartree): -421.871732
Free energy at 298.15 K (Hartree): -421.915229
Heat capacity at 298.15 K (cal/mol K): 30.64
Atomization energy at 0 K (kcal/mol): -1771.1121495411
Atomization energy at 298.15 K (kcal/mol): -1780.8768170901
Atomization enthalpy at 298.15 K (kcal/mol): -1790.3591055891
Atomization free energy at 298.15 K (kcal/mol): -1656.3288307701