Molecule SMILES: OCC12CC(CC1)O2
Rotational constants A, B, C (GHz): 4.00004, 1.72831, 1.59482
Dipole moment mu (Debye): 2.1034
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 874.3996
Zero-point vibrational energy (Hartree): 0.155356
Internal energy at 0 K (Hartree): -384.919564
Internal energy at 298.15 K (Hartree): -384.912477
Enthalpy at 298.15 K (Hartree): -384.911533
Free energy at 298.15 K (Hartree): -384.950763
Heat capacity at 298.15 K (cal/mol K): 28.0
Atomization energy at 0 K (kcal/mol): -1698.694473396
Atomization energy at 298.15 K (kcal/mol): -1710.2450315591
Atomization enthalpy at 298.15 K (kcal/mol): -1720.321571081
Atomization free energy at 298.15 K (kcal/mol): -1577.888323243