Molecule SMILES: OCCCC1CC(O)C1
Rotational constants A, B, C (GHz): 5.20982, 0.54084, 0.51967
Dipole moment mu (Debye): 1.9192
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 2132.6343
Zero-point vibrational energy (Hartree): 0.20457
Internal energy at 0 K (Hartree): -425.409977
Internal energy at 298.15 K (Hartree): -425.3995
Enthalpy at 298.15 K (Hartree): -425.398556
Free energy at 298.15 K (Hartree): -425.446431
Heat capacity at 298.15 K (cal/mol K): 38.058
Atomization energy at 0 K (kcal/mol): -2101.8997538371
Atomization energy at 298.15 K (kcal/mol): -2115.766447719
Atomization enthalpy at 298.15 K (kcal/mol): -2128.807339757
Atomization free energy at 298.15 K (kcal/mol): -1948.52212153