Molecule SMILES: CC(O)CC1CCC1O
Rotational constants A, B, C (GHz): 2.81667, 0.95089, 0.77642
Dipole moment mu (Debye): 1.6185
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1540.8873
Zero-point vibrational energy (Hartree): 0.204047
Internal energy at 0 K (Hartree): -425.413911
Internal energy at 298.15 K (Hartree): -425.403475
Enthalpy at 298.15 K (Hartree): -425.402531
Free energy at 298.15 K (Hartree): -425.449871
Heat capacity at 298.15 K (cal/mol K): 38.768
Atomization energy at 0 K (kcal/mol): -2104.3683742431
Atomization energy at 298.15 K (kcal/mol): -2118.2607959941
Atomization enthalpy at 298.15 K (kcal/mol): -2131.301688032
Atomization free energy at 298.15 K (kcal/mol): -1950.68075249