Molecule SMILES: OCC12CC1CC(O)C2
Rotational constants A, B, C (GHz): 3.02926, 1.16389, 1.04833
Dipole moment mu (Debye): 2.4854
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1232.7693
Zero-point vibrational energy (Hartree): 0.183462
Internal energy at 0 K (Hartree): -424.222075
Internal energy at 298.15 K (Hartree): -424.213296
Enthalpy at 298.15 K (Hartree): -424.212352
Free energy at 298.15 K (Hartree): -424.255246
Heat capacity at 298.15 K (cal/mol K): 34.493
Atomization energy at 0 K (kcal/mol): -1984.3321776331
Atomization energy at 298.15 K (kcal/mol): -1997.4872763091
Atomization enthalpy at 298.15 K (kcal/mol): -2009.342176337
Atomization free energy at 298.15 K (kcal/mol): -1842.265395051