Molecule SMILES: CCC(O)C1OC1CC
Rotational constants A, B, C (GHz): 3.07302, 0.7751, 0.74994
Dipole moment mu (Debye): 1.0204
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1707.7382
Zero-point vibrational energy (Hartree): 0.202921
Internal energy at 0 K (Hartree): -425.413273
Internal energy at 298.15 K (Hartree): -425.402257
Enthalpy at 298.15 K (Hartree): -425.401313
Free energy at 298.15 K (Hartree): -425.450329
Heat capacity at 298.15 K (cal/mol K): 39.391
Atomization energy at 0 K (kcal/mol): -2103.9680235011
Atomization energy at 298.15 K (kcal/mol): -2117.496490032
Atomization enthalpy at 298.15 K (kcal/mol): -2130.53738207
Atomization free energy at 298.15 K (kcal/mol): -1950.968151612