Molecule SMILES: OC1CC11CCC11CO1
Rotational constants A, B, C (GHz): 2.79841, 1.32291, 1.12115
Dipole moment mu (Debye): 1.2855
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1150.4217
Zero-point vibrational energy (Hartree): 0.157805
Internal energy at 0 K (Hartree): -422.97004
Internal energy at 298.15 K (Hartree): -422.96143
Enthalpy at 298.15 K (Hartree): -422.960486
Free energy at 298.15 K (Hartree): -423.003513
Heat capacity at 298.15 K (cal/mol K): 32.945
Atomization energy at 0 K (kcal/mol): -1826.5205667321
Atomization energy at 298.15 K (kcal/mol): -1838.0046089411
Atomization enthalpy at 298.15 K (kcal/mol): -1848.673516959
Atomization free energy at 298.15 K (kcal/mol): -1698.0142536401