Molecule SMILES: CCC1OC1CO
Rotational constants A, B, C (GHz): 6.36406, 1.335, 1.27528
Dipole moment mu (Debye): 2.0593
Isotropic polarizability alpha (Bohr^3): 60.87
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 987.6582
Zero-point vibrational energy (Hartree): 0.147123
Internal energy at 0 K (Hartree): -346.831692
Internal energy at 298.15 K (Hartree): -346.823566
Enthalpy at 298.15 K (Hartree): -346.822622
Free energy at 298.15 K (Hartree): -346.864591
Heat capacity at 298.15 K (cal/mol K): 28.582
Atomization energy at 0 K (kcal/mol): -1547.402053496
Atomization energy at 298.15 K (kcal/mol): -1557.4114495551
Atomization enthalpy at 298.15 K (kcal/mol): -1566.895620581
Atomization free energy at 298.15 K (kcal/mol): -1436.789787048