Molecule SMILES: CC1(C)COCCC1O
Rotational constants A, B, C (GHz): 2.12736, 1.61242, 1.18972
Dipole moment mu (Debye): 1.8331
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1162.6475
Zero-point vibrational energy (Hartree): 0.205778
Internal energy at 0 K (Hartree): -425.440982
Internal energy at 298.15 K (Hartree): -425.43149
Enthalpy at 298.15 K (Hartree): -425.430546
Free energy at 298.15 K (Hartree): -425.474229
Heat capacity at 298.15 K (cal/mol K): 37.388
Atomization energy at 0 K (kcal/mol): -2121.3556703821
Atomization energy at 298.15 K (kcal/mol): -2135.840460629
Atomization enthalpy at 298.15 K (kcal/mol): -2148.881352667
Atomization free energy at 298.15 K (kcal/mol): -1965.965616712