Molecule SMILES: CCC1(C)C2CC1C2C
Rotational constants A, B, C (GHz): 2.72457, 1.31014, 1.06914
Dipole moment mu (Debye): 0.1009
Isotropic polarizability alpha (Bohr^3): 93.14
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3659
Electronic spatial extent r2 (Bohr^2): 1287.0773
Zero-point vibrational energy (Hartree): 0.229076
Internal energy at 0 K (Hartree): -352.297241
Internal energy at 298.15 K (Hartree): -352.28757
Enthalpy at 298.15 K (Hartree): -352.286625
Free energy at 298.15 K (Hartree): -352.331313
Heat capacity at 298.15 K (cal/mol K): 38.017
Atomization energy at 0 K (kcal/mol): -2304.165984825
Atomization energy at 298.15 K (kcal/mol): -2320.3168114671
Atomization enthalpy at 298.15 K (kcal/mol): -2334.543068006
Atomization free energy at 298.15 K (kcal/mol): -2136.4347116521