Molecule SMILES: CCC1(CO)CCO1
Rotational constants A, B, C (GHz): 2.35944, 1.96577, 1.35907
Dipole moment mu (Debye): 2.3902
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1006.4553
Zero-point vibrational energy (Hartree): 0.17648
Internal energy at 0 K (Hartree): -386.125787
Internal energy at 298.15 K (Hartree): -386.11698
Enthalpy at 298.15 K (Hartree): -386.116036
Free energy at 298.15 K (Hartree): -386.159178
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1827.7586419891
Atomization energy at 298.15 K (kcal/mol): -1840.0069901601
Atomization enthalpy at 298.15 K (kcal/mol): -1851.269521692
Atomization free energy at 298.15 K (kcal/mol): -1694.957029792