Molecule SMILES: CC(C)C(C)OC(C)=O
Rotational constants A, B, C (GHz): 2.37425, 1.02848, 0.91981
Dipole moment mu (Debye): 1.8576
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1460.1925
Zero-point vibrational energy (Hartree): 0.201888
Internal energy at 0 K (Hartree): -425.484902
Internal energy at 298.15 K (Hartree): -425.473428
Enthalpy at 298.15 K (Hartree): -425.472484
Free energy at 298.15 K (Hartree): -425.52231
Heat capacity at 298.15 K (cal/mol K): 40.481
Atomization energy at 0 K (kcal/mol): -2148.915865662
Atomization energy at 298.15 K (kcal/mol): -2162.1569330711
Atomization enthalpy at 298.15 K (kcal/mol): -2175.1978251091
Atomization free energy at 298.15 K (kcal/mol): -1996.1368769411