Molecule SMILES: OC1C2CC2CC11CO1
Rotational constants A, B, C (GHz): 2.54052, 1.7343, 1.28666
Dipole moment mu (Debye): 0.9669
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1023.4577
Zero-point vibrational energy (Hartree): 0.160271
Internal energy at 0 K (Hartree): -422.999676
Internal energy at 298.15 K (Hartree): -422.991911
Enthalpy at 298.15 K (Hartree): -422.990967
Free energy at 298.15 K (Hartree): -423.031644
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1845.1174234561
Atomization energy at 298.15 K (kcal/mol): -1857.1317107701
Atomization enthalpy at 298.15 K (kcal/mol): -1867.800618788
Atomization free energy at 298.15 K (kcal/mol): -1715.666709319