Molecule SMILES: OCCOC1C2CC1C2
Rotational constants A, B, C (GHz): 4.32704, 0.86207, 0.80978
Dipole moment mu (Debye): 2.0486
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1486.463
Zero-point vibrational energy (Hartree): 0.183021
Internal energy at 0 K (Hartree): -424.160161
Internal energy at 298.15 K (Hartree): -424.151468
Enthalpy at 298.15 K (Hartree): -424.150524
Free energy at 298.15 K (Hartree): -424.194772
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -1945.4805854071
Atomization energy at 298.15 K (kcal/mol): -1958.689649857
Atomization enthalpy at 298.15 K (kcal/mol): -1970.544549885
Atomization free energy at 298.15 K (kcal/mol): -1804.317415785