Molecule SMILES: CC1CC2C1OCC2O
Rotational constants A, B, C (GHz): 3.23472, 1.32044, 1.14358
Dipole moment mu (Debye): 1.5424
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1151.1378
Zero-point vibrational energy (Hartree): 0.183242
Internal energy at 0 K (Hartree): -424.220705
Internal energy at 298.15 K (Hartree): -424.212088
Enthalpy at 298.15 K (Hartree): -424.211143
Free energy at 298.15 K (Hartree): -424.253865
Heat capacity at 298.15 K (cal/mol K): 33.262
Atomization energy at 0 K (kcal/mol): -1983.4724903031
Atomization energy at 298.15 K (kcal/mol): -1996.7292454371
Atomization enthalpy at 298.15 K (kcal/mol): -2008.583517956
Atomization free energy at 298.15 K (kcal/mol): -1841.3988051221