Molecule SMILES: CCC(C)COC(C)=O
Rotational constants A, B, C (GHz): 4.10394, 0.66059, 0.60606
Dipole moment mu (Debye): 2.0041
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1930.1349
Zero-point vibrational energy (Hartree): 0.202581
Internal energy at 0 K (Hartree): -425.480149
Internal energy at 298.15 K (Hartree): -425.46867
Enthalpy at 298.15 K (Hartree): -425.467726
Free energy at 298.15 K (Hartree): -425.518482
Heat capacity at 298.15 K (cal/mol K): 39.679
Atomization energy at 0 K (kcal/mol): -2145.9333153851
Atomization energy at 298.15 K (kcal/mol): -2159.171245249
Atomization enthalpy at 298.15 K (kcal/mol): -2172.2121372871
Atomization free energy at 298.15 K (kcal/mol): -1993.7347724891