Molecule SMILES: O=CCC1CC2OC12
Rotational constants A, B, C (GHz): 5.98857, 1.12837, 1.05834
Dipole moment mu (Debye): 2.9362
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1089.8721
Zero-point vibrational energy (Hartree): 0.129202
Internal energy at 0 K (Hartree): -383.704784
Internal energy at 298.15 K (Hartree): -383.697301
Enthalpy at 298.15 K (Hartree): -383.696357
Free energy at 298.15 K (Hartree): -383.737534
Heat capacity at 298.15 K (cal/mol K): 26.954
Atomization energy at 0 K (kcal/mol): -1564.2607102901
Atomization energy at 298.15 K (kcal/mol): -1573.7856694011
Atomization enthalpy at 298.15 K (kcal/mol): -1582.676216913
Atomization free energy at 298.15 K (kcal/mol): -1457.7987883681