Molecule SMILES: CC1CC2(O)CCC2O1
Rotational constants A, B, C (GHz): 2.50271, 1.52668, 1.33767
Dipole moment mu (Debye): 2.4324
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1082.6036
Zero-point vibrational energy (Hartree): 0.182573
Internal energy at 0 K (Hartree): -424.225102
Internal energy at 298.15 K (Hartree): -424.216453
Enthalpy at 298.15 K (Hartree): -424.215508
Free energy at 298.15 K (Hartree): -424.258132
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1986.2316473761
Atomization energy at 298.15 K (kcal/mol): -1999.468322222
Atomization enthalpy at 298.15 K (kcal/mol): -2011.322594741
Atomization free energy at 298.15 K (kcal/mol): -1844.076386025