Molecule SMILES: CC(C)C1C2CCC12C
Rotational constants A, B, C (GHz): 2.34101, 1.24739, 1.04397
Dipole moment mu (Debye): 0.2559
Isotropic polarizability alpha (Bohr^3): 93.01
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1347.7069
Zero-point vibrational energy (Hartree): 0.22815
Internal energy at 0 K (Hartree): -352.342487
Internal energy at 298.15 K (Hartree): -352.33239
Enthalpy at 298.15 K (Hartree): -352.331445
Free energy at 298.15 K (Hartree): -352.377102
Heat capacity at 298.15 K (cal/mol K): 38.887
Atomization energy at 0 K (kcal/mol): -2332.5582570391
Atomization energy at 298.15 K (kcal/mol): -2348.4417648471
Atomization enthalpy at 298.15 K (kcal/mol): -2362.668021386
Atomization free energy at 298.15 K (kcal/mol): -2165.167721253