Molecule SMILES: CC12CC(C1)C1CCC21
Rotational constants A, B, C (GHz): 2.68977, 1.74821, 1.37641
Dipole moment mu (Debye): 0.1212
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.358
Electronic spatial extent r2 (Bohr^2): 1055.1195
Zero-point vibrational energy (Hartree): 0.208821
Internal energy at 0 K (Hartree): -351.141048
Internal energy at 298.15 K (Hartree): -351.133532
Enthalpy at 298.15 K (Hartree): -351.132588
Free energy at 298.15 K (Hartree): -351.172333
Heat capacity at 298.15 K (cal/mol K): 32.232
Atomization energy at 0 K (kcal/mol): -2206.4960915021
Atomization energy at 298.15 K (kcal/mol): -2222.2220945511
Atomization enthalpy at 298.15 K (kcal/mol): -2235.262986589
Atomization free energy at 298.15 K (kcal/mol): -2050.386912518