Molecule SMILES: CCC1OC(C)CC1=O
Rotational constants A, B, C (GHz): 2.02057, 1.4788, 1.01814
Dipole moment mu (Debye): 1.8442
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1268.1386
Zero-point vibrational energy (Hartree): 0.181094
Internal energy at 0 K (Hartree): -424.263706
Internal energy at 298.15 K (Hartree): -424.254153
Enthalpy at 298.15 K (Hartree): -424.253209
Free energy at 298.15 K (Hartree): -424.298603
Heat capacity at 298.15 K (cal/mol K): 35.274
Atomization energy at 0 K (kcal/mol): -2010.4560048121
Atomization energy at 298.15 K (kcal/mol): -2023.125411522
Atomization enthalpy at 298.15 K (kcal/mol): -2034.98031155
Atomization free energy at 298.15 K (kcal/mol): -1869.472302764