Molecule SMILES: CC(O)CC1CC1CO
Rotational constants A, B, C (GHz): 3.56592, 0.69744, 0.6423
Dipole moment mu (Debye): 2.5209
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1816.5147
Zero-point vibrational energy (Hartree): 0.203391
Internal energy at 0 K (Hartree): -425.405075
Internal energy at 298.15 K (Hartree): -425.394093
Enthalpy at 298.15 K (Hartree): -425.393149
Free energy at 298.15 K (Hartree): -425.442126
Heat capacity at 298.15 K (cal/mol K): 39.675
Atomization energy at 0 K (kcal/mol): -2098.8237047191
Atomization energy at 298.15 K (kcal/mol): -2112.373506556
Atomization enthalpy at 298.15 K (kcal/mol): -2125.414398594
Atomization free energy at 298.15 K (kcal/mol): -1945.820695285