Molecule SMILES: O=C1CCC11C2CC1O2
Rotational constants A, B, C (GHz): 3.06686, 1.59637, 1.19953
Dipole moment mu (Debye): 1.2509
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1024.7224
Zero-point vibrational energy (Hartree): 0.135175
Internal energy at 0 K (Hartree): -421.757528
Internal energy at 298.15 K (Hartree): -421.750053
Enthalpy at 298.15 K (Hartree): -421.749109
Free energy at 298.15 K (Hartree): -421.790054
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1693.509994038
Atomization energy at 298.15 K (kcal/mol): -1703.929153474
Atomization enthalpy at 298.15 K (kcal/mol): -1713.412069482
Atomization free energy at 298.15 K (kcal/mol): -1577.780391695