Molecule SMILES: OC1(CC2CC12)C1CC1
Rotational constants A, B, C (GHz): 3.56657, 1.1719, 1.15197
Dipole moment mu (Debye): 1.3268
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1188.2531
Zero-point vibrational energy (Hartree): 0.182599
Internal energy at 0 K (Hartree): -387.045005
Internal energy at 298.15 K (Hartree): -387.036566
Enthalpy at 298.15 K (Hartree): -387.035622
Free energy at 298.15 K (Hartree): -387.077845
Heat capacity at 298.15 K (cal/mol K): 33.838
Atomization energy at 0 K (kcal/mol): -2009.8950117661
Atomization energy at 298.15 K (kcal/mol): -2023.264091011
Atomization enthalpy at 298.15 K (kcal/mol): -2035.118991039
Atomization free energy at 298.15 K (kcal/mol): -1867.8765473771