Molecule SMILES: OC12CCC1OC21CC1
Rotational constants A, B, C (GHz): 2.63114, 1.62656, 1.36856
Dipole moment mu (Debye): 0.571
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1026.8985
Zero-point vibrational energy (Hartree): 0.158438
Internal energy at 0 K (Hartree): -422.976575
Internal energy at 298.15 K (Hartree): -422.968505
Enthalpy at 298.15 K (Hartree): -422.96756
Free energy at 298.15 K (Hartree): -423.008965
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1830.6213380471
Atomization energy at 298.15 K (kcal/mol): -1842.4442351161
Atomization enthalpy at 298.15 K (kcal/mol): -1853.112515625
Atomization free energy at 298.15 K (kcal/mol): -1701.4354327081