Molecule SMILES: CC1(CC=CC1(C)C)C
Rotational constants A, B, C (GHz): 1.85495, 1.73459, 1.4419
Dipole moment mu (Debye): 0.094
Isotropic polarizability alpha (Bohr^3): 92.61
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1147.7634
Zero-point vibrational energy (Hartree): 0.228122
Internal energy at 0 K (Hartree): -352.379154
Internal energy at 298.15 K (Hartree): -352.36941
Enthalpy at 298.15 K (Hartree): -352.368466
Free energy at 298.15 K (Hartree): -352.412201
Heat capacity at 298.15 K (cal/mol K): 39.908
Atomization energy at 0 K (kcal/mol): -2355.5671295421
Atomization energy at 298.15 K (kcal/mol): -2371.6721480271
Atomization enthalpy at 298.15 K (kcal/mol): -2385.899032075
Atomization free energy at 298.15 K (kcal/mol): -2187.192659644