Molecule SMILES: CC12OC1C1(O)CC2C1
Rotational constants A, B, C (GHz): 3.09809, 1.53637, 1.37664
Dipole moment mu (Debye): 2.5948
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1012.0875
Zero-point vibrational energy (Hartree): 0.159244
Internal energy at 0 K (Hartree): -422.98629
Internal energy at 298.15 K (Hartree): -422.9786
Enthalpy at 298.15 K (Hartree): -422.977656
Free energy at 298.15 K (Hartree): -423.017763
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1836.7175879821
Atomization energy at 298.15 K (kcal/mol): -1848.778938471
Atomization enthalpy at 298.15 K (kcal/mol): -1859.447846489
Atomization free energy at 298.15 K (kcal/mol): -1706.95625689