Molecule SMILES: C1CC2(O1)C1CCOC21
Rotational constants A, B, C (GHz): 3.575, 1.27437, 1.24888
Dipole moment mu (Debye): 1.9853
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1090.6667
Zero-point vibrational energy (Hartree): 0.160501
Internal energy at 0 K (Hartree): -422.985296
Internal energy at 298.15 K (Hartree): -422.977569
Enthalpy at 298.15 K (Hartree): -422.976625
Free energy at 298.15 K (Hartree): -423.01789
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1836.0938440361
Atomization energy at 298.15 K (kcal/mol): -1848.1319766921
Atomization enthalpy at 298.15 K (kcal/mol): -1858.80088471
Atomization free energy at 298.15 K (kcal/mol): -1707.0359505331