Molecule SMILES: CC1(CCC1)C(C)(C)C
Rotational constants A, B, C (GHz): 2.14817, 1.38155, 1.24804
Dipole moment mu (Debye): 0.0442
Isotropic polarizability alpha (Bohr^3): 94.34
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3453
Electronic spatial extent r2 (Bohr^2): 1260.4926
Zero-point vibrational energy (Hartree): 0.25057
Internal energy at 0 K (Hartree): -353.556359
Internal energy at 298.15 K (Hartree): -353.545662
Enthalpy at 298.15 K (Hartree): -353.544718
Free energy at 298.15 K (Hartree): -353.590954
Heat capacity at 298.15 K (cal/mol K): 42.38
Atomization energy at 0 K (kcal/mol): -2466.422241973
Atomization energy at 298.15 K (kcal/mol): -2483.7063498691
Atomization enthalpy at 298.15 K (kcal/mol): -2499.119225927
Atomization free energy at 298.15 K (kcal/mol): -2285.6481942351