Molecule SMILES: CC(CO)C1CCC1
Rotational constants A, B, C (GHz): 3.99811, 1.15092, 0.9545
Dipole moment mu (Debye): 1.3481
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1270.6587
Zero-point vibrational energy (Hartree): 0.199848
Internal energy at 0 K (Hartree): -350.194708
Internal energy at 298.15 K (Hartree): -350.185397
Enthalpy at 298.15 K (Hartree): -350.184453
Free energy at 298.15 K (Hartree): -350.228709
Heat capacity at 298.15 K (cal/mol K): 34.345
Atomization energy at 0 K (kcal/mol): -2007.340422627
Atomization energy at 298.15 K (kcal/mol): -2021.0502392591
Atomization enthalpy at 298.15 K (kcal/mol): -2033.498762801
Atomization free energy at 298.15 K (kcal/mol): -1861.80665282