Molecule SMILES: CC(C)C12CC(C1)CC2
Rotational constants A, B, C (GHz): 2.87133, 1.22854, 1.18103
Dipole moment mu (Debye): 0.1006
Isotropic polarizability alpha (Bohr^3): 91.66
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3599
Electronic spatial extent r2 (Bohr^2): 1248.1555
Zero-point vibrational energy (Hartree): 0.230602
Internal energy at 0 K (Hartree): -352.361698
Internal energy at 298.15 K (Hartree): -352.352699
Enthalpy at 298.15 K (Hartree): -352.351755
Free energy at 298.15 K (Hartree): -352.394945
Heat capacity at 298.15 K (cal/mol K): 36.361
Atomization energy at 0 K (kcal/mol): -2344.613332438
Atomization energy at 298.15 K (kcal/mol): -2361.1858451281
Atomization enthalpy at 298.15 K (kcal/mol): -2375.412729176
Atomization free energy at 298.15 K (kcal/mol): -2176.3643643401