Molecule SMILES: CCC1(C)C(C)C1C
Rotational constants A, B, C (GHz): 2.32039, 1.58773, 1.41553
Dipole moment mu (Debye): 0.0863
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1121.7953
Zero-point vibrational energy (Hartree): 0.221668
Internal energy at 0 K (Hartree): -314.272917
Internal energy at 298.15 K (Hartree): -314.26264
Enthalpy at 298.15 K (Hartree): -314.261696
Free energy at 298.15 K (Hartree): -314.30716
Heat capacity at 298.15 K (cal/mol K): 38.317
Atomization energy at 0 K (kcal/mol): -2192.750506857
Atomization energy at 298.15 K (kcal/mol): -2207.631882792
Atomization enthalpy at 298.15 K (kcal/mol): -2221.266398344
Atomization free energy at 298.15 K (kcal/mol): -2034.2536561281