Molecule SMILES: Cc1cc(=O)c(co1)C
Rotational constants A, B, C (GHz): 3.19717, 1.32975, 0.95014
Dipole moment mu (Debye): 3.8942
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1218.4812
Zero-point vibrational energy (Hartree): 0.13567
Internal energy at 0 K (Hartree): -421.893195
Internal energy at 298.15 K (Hartree): -421.884663
Enthalpy at 298.15 K (Hartree): -421.883719
Free energy at 298.15 K (Hartree): -421.926329
Heat capacity at 298.15 K (cal/mol K): 31.477
Atomization energy at 0 K (kcal/mol): -1778.6422575411
Atomization energy at 298.15 K (kcal/mol): -1788.398139964
Atomization enthalpy at 298.15 K (kcal/mol): -1797.881055972
Atomization free energy at 298.15 K (kcal/mol): -1663.29418067