Molecule SMILES: CCC1(O)CC2CC1O2
Rotational constants A, B, C (GHz): 3.05546, 1.34486, 1.22826
Dipole moment mu (Debye): 1.7083
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1128.4845
Zero-point vibrational energy (Hartree): 0.182743
Internal energy at 0 K (Hartree): -424.208365
Internal energy at 298.15 K (Hartree): -424.199857
Enthalpy at 298.15 K (Hartree): -424.198913
Free energy at 298.15 K (Hartree): -424.241002
Heat capacity at 298.15 K (cal/mol K): 33.907
Atomization energy at 0 K (kcal/mol): -1975.7290292431
Atomization energy at 298.15 K (kcal/mol): -1989.054182858
Atomization enthalpy at 298.15 K (kcal/mol): -2000.909082886
Atomization free energy at 298.15 K (kcal/mol): -1833.327156855