Molecule SMILES: CCC1(C)COC1=O
Rotational constants A, B, C (GHz): 2.75338, 1.81731, 1.53861
Dipole moment mu (Debye): 3.916
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 935.6563
Zero-point vibrational energy (Hartree): 0.152965
Internal energy at 0 K (Hartree): -384.977126
Internal energy at 298.15 K (Hartree): -384.968642
Enthalpy at 298.15 K (Hartree): -384.967698
Free energy at 298.15 K (Hartree): -385.009941
Heat capacity at 298.15 K (cal/mol K): 30.8
Atomization energy at 0 K (kcal/mol): -1734.8151464541
Atomization energy at 298.15 K (kcal/mol): -1745.4890745441
Atomization enthalpy at 298.15 K (kcal/mol): -1755.565614066
Atomization free energy at 298.15 K (kcal/mol): -1615.0230508451