Molecule SMILES: O=CC1CC2OC2CO1
Rotational constants A, B, C (GHz): 3.60086, 1.20778, 0.99184
Dipole moment mu (Debye): 3.1469
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1163.1139
Zero-point vibrational energy (Hartree): 0.135542
Internal energy at 0 K (Hartree): -458.950569
Internal energy at 298.15 K (Hartree): -458.942708
Enthalpy at 298.15 K (Hartree): -458.941764
Free energy at 298.15 K (Hartree): -458.98363
Heat capacity at 298.15 K (cal/mol K): 29.128
Atomization energy at 0 K (kcal/mol): -1677.9691061441
Atomization energy at 298.15 K (kcal/mol): -1688.1454195971
Atomization enthalpy at 298.15 K (kcal/mol): -1697.628335605
Atomization free energy at 298.15 K (kcal/mol): -1562.319197444