Molecule SMILES: OC1(CC1)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.07942, 1.34905, 1.21307
Dipole moment mu (Debye): 1.2728
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1128.9114
Zero-point vibrational energy (Hartree): 0.182224
Internal energy at 0 K (Hartree): -387.020941
Internal energy at 298.15 K (Hartree): -387.012427
Enthalpy at 298.15 K (Hartree): -387.011483
Free energy at 298.15 K (Hartree): -387.054337
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -1994.79463519
Atomization energy at 298.15 K (kcal/mol): -2008.11665126
Atomization enthalpy at 298.15 K (kcal/mol): -2019.971551288
Atomization free energy at 298.15 K (kcal/mol): -1853.125065805