Molecule SMILES: OC12CC3(C1)CCCC23
Rotational constants A, B, C (GHz): 3.23089, 1.46248, 1.2395
Dipole moment mu (Debye): 1.2585
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1082.4208
Zero-point vibrational energy (Hartree): 0.184748
Internal energy at 0 K (Hartree): -387.038261
Internal energy at 298.15 K (Hartree): -387.030586
Enthalpy at 298.15 K (Hartree): -387.029642
Free energy at 298.15 K (Hartree): -387.070047
Heat capacity at 298.15 K (cal/mol K): 31.861
Atomization energy at 0 K (kcal/mol): -2005.66309107
Atomization energy at 298.15 K (kcal/mol): -2019.5115871911
Atomization enthalpy at 298.15 K (kcal/mol): -2031.366487219
Atomization free energy at 298.15 K (kcal/mol): -1862.983232195