Molecule SMILES: CCC12OC1C1C(O)C21
Rotational constants A, B, C (GHz): 3.43619, 1.19942, 1.13065
Dipole moment mu (Debye): 3.2767
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1171.628
Zero-point vibrational energy (Hartree): 0.157985
Internal energy at 0 K (Hartree): -422.947951
Internal energy at 298.15 K (Hartree): -422.939653
Enthalpy at 298.15 K (Hartree): -422.938709
Free energy at 298.15 K (Hartree): -422.980832
Heat capacity at 298.15 K (cal/mol K): 32.648
Atomization energy at 0 K (kcal/mol): -1812.6595204311
Atomization energy at 298.15 K (kcal/mol): -1824.3393454481
Atomization enthalpy at 298.15 K (kcal/mol): -1835.008253466
Atomization free energy at 298.15 K (kcal/mol): -1683.7817220111