Molecule SMILES: OCC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.35352, 2.03795, 1.95908
Dipole moment mu (Debye): 1.3849
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 733.8702
Zero-point vibrational energy (Hartree): 0.149398
Internal energy at 0 K (Hartree): -309.662433
Internal energy at 298.15 K (Hartree): -309.655798
Enthalpy at 298.15 K (Hartree): -309.654854
Free energy at 298.15 K (Hartree): -309.692957
Heat capacity at 298.15 K (cal/mol K): 25.419
Atomization energy at 0 K (kcal/mol): -1577.866360428
Atomization energy at 298.15 K (kcal/mol): -1588.811999915
Atomization enthalpy at 298.15 K (kcal/mol): -1598.296170941
Atomization free energy at 298.15 K (kcal/mol): -1466.019783777