Molecule SMILES: COC12CCC1C1OC21
Rotational constants A, B, C (GHz): 2.77181, 1.58792, 1.30437
Dipole moment mu (Debye): 1.0772
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1043.3005
Zero-point vibrational energy (Hartree): 0.158344
Internal energy at 0 K (Hartree): -422.949432
Internal energy at 298.15 K (Hartree): -422.941383
Enthalpy at 298.15 K (Hartree): -422.940439
Free energy at 298.15 K (Hartree): -422.981846
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1813.5888612601
Atomization energy at 298.15 K (kcal/mol): -1825.4249360181
Atomization enthalpy at 298.15 K (kcal/mol): -1836.093844036
Atomization free energy at 298.15 K (kcal/mol): -1684.4180161371