Molecule SMILES: CC(CO)CC1CC1
Rotational constants A, B, C (GHz): 4.645, 0.90208, 0.85722
Dipole moment mu (Debye): 1.2783
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 1427.6989
Zero-point vibrational energy (Hartree): 0.199151
Internal energy at 0 K (Hartree): -350.191268
Internal energy at 298.15 K (Hartree): -350.181574
Enthalpy at 298.15 K (Hartree): -350.18063
Free energy at 298.15 K (Hartree): -350.226121
Heat capacity at 298.15 K (cal/mol K): 35.331
Atomization energy at 0 K (kcal/mol): -2005.181791667
Atomization energy at 298.15 K (kcal/mol): -2018.6512723521
Atomization enthalpy at 298.15 K (kcal/mol): -2031.099795894
Atomization free energy at 298.15 K (kcal/mol): -1860.182659528