Molecule SMILES: CC1(O)CC1(O)C1CC1
Rotational constants A, B, C (GHz): 2.78825, 1.21759, 1.0872
Dipole moment mu (Debye): 1.9345
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1236.549
Zero-point vibrational energy (Hartree): 0.17959
Internal energy at 0 K (Hartree): -424.194603
Internal energy at 298.15 K (Hartree): -424.184709
Enthalpy at 298.15 K (Hartree): -424.183764
Free energy at 298.15 K (Hartree): -424.228827
Heat capacity at 298.15 K (cal/mol K): 38.126
Atomization energy at 0 K (kcal/mol): -1967.093250385
Atomization energy at 298.15 K (kcal/mol): -1979.548676526
Atomization enthalpy at 298.15 K (kcal/mol): -1991.402949045
Atomization free energy at 298.15 K (kcal/mol): -1825.6872347801