Molecule SMILES: O=C1CCOC2CC2C1
Rotational constants A, B, C (GHz): 2.57213, 1.60259, 1.12055
Dipole moment mu (Debye): 1.7995
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1099.0373
Zero-point vibrational energy (Hartree): 0.160762
Internal energy at 0 K (Hartree): -423.033099
Internal energy at 298.15 K (Hartree): -423.02532
Enthalpy at 298.15 K (Hartree): -423.024376
Free energy at 298.15 K (Hartree): -423.065444
Heat capacity at 298.15 K (cal/mol K): 30.542
Atomization energy at 0 K (kcal/mol): -1866.090656763
Atomization energy at 298.15 K (kcal/mol): -1878.0961589511
Atomization enthalpy at 298.15 K (kcal/mol): -1888.765066969
Atomization free energy at 298.15 K (kcal/mol): -1736.876513519