Molecule SMILES: OC12CCC1CCCC2
Rotational constants A, B, C (GHz): 2.26168, 1.6323, 1.31088
Dipole moment mu (Debye): 1.2079
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1114.9458
Zero-point vibrational energy (Hartree): 0.208334
Internal energy at 0 K (Hartree): -388.305662
Internal energy at 298.15 K (Hartree): -388.297411
Enthalpy at 298.15 K (Hartree): -388.296467
Free energy at 298.15 K (Hartree): -388.337787
Heat capacity at 298.15 K (cal/mol K): 34.194
Atomization energy at 0 K (kcal/mol): -2173.117005265
Atomization energy at 298.15 K (kcal/mol): -2188.38116169
Atomization enthalpy at 298.15 K (kcal/mol): -2201.422053728
Atomization free energy at 298.15 K (kcal/mol): -2017.278910169