Molecule SMILES: OCC1C2CC(O)CC12
Rotational constants A, B, C (GHz): 2.29141, 1.36988, 1.15593
Dipole moment mu (Debye): 3.038
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1175.7995
Zero-point vibrational energy (Hartree): 0.183807
Internal energy at 0 K (Hartree): -424.21263
Internal energy at 298.15 K (Hartree): -424.203693
Enthalpy at 298.15 K (Hartree): -424.202749
Free energy at 298.15 K (Hartree): -424.246405
Heat capacity at 298.15 K (cal/mol K): 34.281
Atomization energy at 0 K (kcal/mol): -1978.4053551281
Atomization energy at 298.15 K (kcal/mol): -1991.4613073821
Atomization enthalpy at 298.15 K (kcal/mol): -2003.31620741
Atomization free energy at 298.15 K (kcal/mol): -1836.7175879821