Molecule SMILES: O=C1OCC2CCC1C2
Rotational constants A, B, C (GHz): 2.62417, 1.7567, 1.41829
Dipole moment mu (Debye): 4.5519
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 981.9371
Zero-point vibrational energy (Hartree): 0.163172
Internal energy at 0 K (Hartree): -423.086959
Internal energy at 298.15 K (Hartree): -423.079739
Enthalpy at 298.15 K (Hartree): -423.078795
Free energy at 298.15 K (Hartree): -423.118817
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1899.888291503
Atomization energy at 298.15 K (kcal/mol): -1912.244571222
Atomization enthalpy at 298.15 K (kcal/mol): -1922.91347924
Atomization free energy at 298.15 K (kcal/mol): -1770.368551376