Molecule SMILES: CC1CC1(O)C(C)=O
Rotational constants A, B, C (GHz): 3.33421, 1.57503, 1.31264
Dipole moment mu (Debye): 2.4423
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1008.4382
Zero-point vibrational energy (Hartree): 0.150583
Internal energy at 0 K (Hartree): -384.953423
Internal energy at 298.15 K (Hartree): -384.944254
Enthalpy at 298.15 K (Hartree): -384.94331
Free energy at 298.15 K (Hartree): -384.986997
Heat capacity at 298.15 K (cal/mol K): 33.406
Atomization energy at 0 K (kcal/mol): -1719.941300627
Atomization energy at 298.15 K (kcal/mol): -1730.185385052
Atomization enthalpy at 298.15 K (kcal/mol): -1740.261924574
Atomization free energy at 298.15 K (kcal/mol): -1600.625484349