Molecule SMILES: OC1CCC2CC(C2)C1
Rotational constants A, B, C (GHz): 2.65764, 1.44166, 1.14702
Dipole moment mu (Debye): 1.4246
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1164.8556
Zero-point vibrational energy (Hartree): 0.209106
Internal energy at 0 K (Hartree): -388.293533
Internal energy at 298.15 K (Hartree): -388.285475
Enthalpy at 298.15 K (Hartree): -388.284531
Free energy at 298.15 K (Hartree): -388.325487
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -2165.5059486041
Atomization energy at 298.15 K (kcal/mol): -2180.891214266
Atomization enthalpy at 298.15 K (kcal/mol): -2193.932106304
Atomization free energy at 298.15 K (kcal/mol): -2009.560549469