Molecule SMILES: CC(=O)Cc1ccco1
Rotational constants A, B, C (GHz): 3.97086, 1.00462, 0.91566
Dipole moment mu (Debye): 2.5861
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1284.9248
Zero-point vibrational energy (Hartree): 0.134906
Internal energy at 0 K (Hartree): -421.878011
Internal energy at 298.15 K (Hartree): -421.869356
Enthalpy at 298.15 K (Hartree): -421.868412
Free energy at 298.15 K (Hartree): -421.913056
Heat capacity at 298.15 K (cal/mol K): 30.991
Atomization energy at 0 K (kcal/mol): -1769.1141608851
Atomization energy at 298.15 K (kcal/mol): -1778.7928597011
Atomization enthalpy at 298.15 K (kcal/mol): -1788.275775709
Atomization free energy at 298.15 K (kcal/mol): -1654.9652537131