Molecule SMILES: OCCC1C2CC1C2O
Rotational constants A, B, C (GHz): 3.58639, 0.84654, 0.77098
Dipole moment mu (Debye): 2.3315
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1525.5733
Zero-point vibrational energy (Hartree): 0.182563
Internal energy at 0 K (Hartree): -424.160716
Internal energy at 298.15 K (Hartree): -424.151612
Enthalpy at 298.15 K (Hartree): -424.150668
Free energy at 298.15 K (Hartree): -424.195082
Heat capacity at 298.15 K (cal/mol K): 34.5
Atomization energy at 0 K (kcal/mol): -1945.8288529021
Atomization energy at 298.15 K (kcal/mol): -1958.780011153
Atomization enthalpy at 298.15 K (kcal/mol): -1970.634911181
Atomization free energy at 298.15 K (kcal/mol): -1804.511943575