Molecule SMILES: OCCC1(CC1)C1OC1
Rotational constants A, B, C (GHz): 2.2866, 1.10281, 0.84801
Dipole moment mu (Debye): 2.1933
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1417.0969
Zero-point vibrational energy (Hartree): 0.181482
Internal energy at 0 K (Hartree): -424.177494
Internal energy at 298.15 K (Hartree): -424.167944
Enthalpy at 298.15 K (Hartree): -424.166999
Free energy at 298.15 K (Hartree): -424.212222
Heat capacity at 298.15 K (cal/mol K): 35.473
Atomization energy at 0 K (kcal/mol): -1956.3571989041
Atomization energy at 298.15 K (kcal/mol): -1969.0284881411
Atomization enthalpy at 298.15 K (kcal/mol): -1980.88276066
Atomization free energy at 298.15 K (kcal/mol): -1815.2674478351