Molecule SMILES: OC1C2CC1CCCC2
Rotational constants A, B, C (GHz): 2.49457, 1.49482, 1.23286
Dipole moment mu (Debye): 1.3839
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1140.073
Zero-point vibrational energy (Hartree): 0.209068
Internal energy at 0 K (Hartree): -388.293604
Internal energy at 298.15 K (Hartree): -388.285506
Enthalpy at 298.15 K (Hartree): -388.284562
Free energy at 298.15 K (Hartree): -388.325529
Heat capacity at 298.15 K (cal/mol K): 33.586
Atomization energy at 0 K (kcal/mol): -2165.5505017431
Atomization energy at 298.15 K (kcal/mol): -2180.9106670451
Atomization enthalpy at 298.15 K (kcal/mol): -2193.951559083
Atomization free energy at 298.15 K (kcal/mol): -2009.586904847