Molecule SMILES: COCC(O)CC1CC1
Rotational constants A, B, C (GHz): 3.51972, 0.72785, 0.63363
Dipole moment mu (Debye): 0.7308
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1830.558
Zero-point vibrational energy (Hartree): 0.203793
Internal energy at 0 K (Hartree): -425.398981
Internal energy at 298.15 K (Hartree): -425.388274
Enthalpy at 298.15 K (Hartree): -425.38733
Free energy at 298.15 K (Hartree): -425.435667
Heat capacity at 298.15 K (cal/mol K): 38.398
Atomization energy at 0 K (kcal/mol): -2094.999664873
Atomization energy at 298.15 K (kcal/mol): -2108.7220316851
Atomization enthalpy at 298.15 K (kcal/mol): -2121.762923723
Atomization free energy at 298.15 K (kcal/mol): -1941.767614654