Molecule SMILES: Cc1cc(=O)occ1C
Rotational constants A, B, C (GHz): 3.00411, 1.36608, 0.95008
Dipole moment mu (Debye): 5.2728
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1205.7494
Zero-point vibrational energy (Hartree): 0.13573
Internal energy at 0 K (Hartree): -421.9015
Internal energy at 298.15 K (Hartree): -421.89317
Enthalpy at 298.15 K (Hartree): -421.892226
Free energy at 298.15 K (Hartree): -421.934265
Heat capacity at 298.15 K (cal/mol K): 31.373
Atomization energy at 0 K (kcal/mol): -1783.8537197861
Atomization energy at 298.15 K (kcal/mol): -1793.736359027
Atomization enthalpy at 298.15 K (kcal/mol): -1803.219275035
Atomization free energy at 298.15 K (kcal/mol): -1668.274092094