Molecule SMILES: OCC12CC1C1CC21O
Rotational constants A, B, C (GHz): 2.44606, 1.73118, 1.24218
Dipole moment mu (Debye): 2.6808
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1049.6763
Zero-point vibrational energy (Hartree): 0.158041
Internal energy at 0 K (Hartree): -422.941509
Internal energy at 298.15 K (Hartree): -422.93294
Enthalpy at 298.15 K (Hartree): -422.931996
Free energy at 298.15 K (Hartree): -422.974319
Heat capacity at 298.15 K (cal/mol K): 33.705
Atomization energy at 0 K (kcal/mol): -1808.6171074531
Atomization energy at 298.15 K (kcal/mol): -1820.1268775311
Atomization enthalpy at 298.15 K (kcal/mol): -1830.795785549
Atomization free energy at 298.15 K (kcal/mol): -1679.694755894