Molecule SMILES: CCC(CO)C1CC1
Rotational constants A, B, C (GHz): 2.37042, 1.54817, 1.01683
Dipole moment mu (Debye): 1.7548
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 1222.5654
Zero-point vibrational energy (Hartree): 0.199594
Internal energy at 0 K (Hartree): -350.191985
Internal energy at 298.15 K (Hartree): -350.182434
Enthalpy at 298.15 K (Hartree): -350.18149
Free energy at 298.15 K (Hartree): -350.226319
Heat capacity at 298.15 K (cal/mol K): 35.213
Atomization energy at 0 K (kcal/mol): -2005.63171562
Atomization energy at 298.15 K (kcal/mol): -2019.1909300921
Atomization enthalpy at 298.15 K (kcal/mol): -2031.639453634
Atomization free energy at 298.15 K (kcal/mol): -1860.30690631