Molecule SMILES: CCC1OC2C(O)CC12
Rotational constants A, B, C (GHz): 2.78745, 1.23038, 1.14024
Dipole moment mu (Debye): 2.5019
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1211.0529
Zero-point vibrational energy (Hartree): 0.182771
Internal energy at 0 K (Hartree): -424.197135
Internal energy at 298.15 K (Hartree): -424.188421
Enthalpy at 298.15 K (Hartree): -424.187477
Free energy at 298.15 K (Hartree): -424.231035
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1968.6821031731
Atomization energy at 298.15 K (kcal/mol): -1981.877989934
Atomization enthalpy at 298.15 K (kcal/mol): -1993.732889962
Atomization free energy at 298.15 K (kcal/mol): -1827.072774652