Molecule SMILES: OC12CCC1(O)C1OC21
Rotational constants A, B, C (GHz): 2.16613, 1.95476, 1.6051
Dipole moment mu (Debye): 1.5205
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 926.4818
Zero-point vibrational energy (Hartree): 0.134958
Internal energy at 0 K (Hartree): -458.908517
Internal energy at 298.15 K (Hartree): -458.900698
Enthalpy at 298.15 K (Hartree): -458.899753
Free energy at 298.15 K (Hartree): -458.940427
Heat capacity at 298.15 K (cal/mol K): 31.071
Atomization energy at 0 K (kcal/mol): -1651.5810976761
Atomization energy at 298.15 K (kcal/mol): -1661.783766507
Atomization enthalpy at 298.15 K (kcal/mol): -1671.266055006
Atomization free energy at 298.15 K (kcal/mol): -1535.2089261171