Molecule SMILES: OC1(CC1)C1CC2CC12
Rotational constants A, B, C (GHz): 3.42618, 1.19519, 1.1187
Dipole moment mu (Debye): 1.4524
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1193.9689
Zero-point vibrational energy (Hartree): 0.182825
Internal energy at 0 K (Hartree): -387.04069
Internal energy at 298.15 K (Hartree): -387.032316
Enthalpy at 298.15 K (Hartree): -387.031372
Free energy at 298.15 K (Hartree): -387.073562
Heat capacity at 298.15 K (cal/mol K): 33.653
Atomization energy at 0 K (kcal/mol): -2007.187310431
Atomization energy at 298.15 K (kcal/mol): -2020.5971777611
Atomization enthalpy at 298.15 K (kcal/mol): -2032.452077789
Atomization free energy at 298.15 K (kcal/mol): -1865.18892633