Molecule SMILES: CCC1C(C1(C)C)(C)C
Rotational constants A, B, C (GHz): 1.85591, 1.24927, 1.07889
Dipole moment mu (Debye): 0.0708
Isotropic polarizability alpha (Bohr^3): 96.85
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1414.7513
Zero-point vibrational energy (Hartree): 0.249013
Internal energy at 0 K (Hartree): -353.562972
Internal energy at 298.15 K (Hartree): -353.551114
Enthalpy at 298.15 K (Hartree): -353.55017
Free energy at 298.15 K (Hartree): -353.599159
Heat capacity at 298.15 K (cal/mol K): 44.306
Atomization energy at 0 K (kcal/mol): -2470.57195899
Atomization energy at 298.15 K (kcal/mol): -2487.1275289371
Atomization enthalpy at 298.15 K (kcal/mol): -2502.540404995
Atomization free energy at 298.15 K (kcal/mol): -2290.79690558