Molecule SMILES: OC1CCC2(CC2)OC1
Rotational constants A, B, C (GHz): 3.53319, 1.15668, 1.01528
Dipole moment mu (Debye): 0.2952
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1236.6084
Zero-point vibrational energy (Hartree): 0.183569
Internal energy at 0 K (Hartree): -424.220444
Internal energy at 298.15 K (Hartree): -424.212066
Enthalpy at 298.15 K (Hartree): -424.211121
Free energy at 298.15 K (Hartree): -424.252965
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -1983.3087104541
Atomization energy at 298.15 K (kcal/mol): -1996.7154402391
Atomization enthalpy at 298.15 K (kcal/mol): -2008.569712758
Atomization free energy at 298.15 K (kcal/mol): -1840.8340470221