Molecule SMILES: CCC1C2C(C)C2C1C
Rotational constants A, B, C (GHz): 2.1874, 1.2445, 1.13803
Dipole moment mu (Debye): 0.199
Isotropic polarizability alpha (Bohr^3): 92.76
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1317.3796
Zero-point vibrational energy (Hartree): 0.228524
Internal energy at 0 K (Hartree): -352.330859
Internal energy at 298.15 K (Hartree): -352.320672
Enthalpy at 298.15 K (Hartree): -352.319728
Free energy at 298.15 K (Hartree): -352.36564
Heat capacity at 298.15 K (cal/mol K): 38.778
Atomization energy at 0 K (kcal/mol): -2325.261582387
Atomization energy at 298.15 K (kcal/mol): -2341.0886143851
Atomization enthalpy at 298.15 K (kcal/mol): -2355.315498433
Atomization free energy at 298.15 K (kcal/mol): -2157.975213095