Molecule SMILES: CCC1(CCCC1)C
Rotational constants A, B, C (GHz): 3.47009, 1.39994, 1.33238
Dipole moment mu (Debye): 0.0402
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2951
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3669
Electronic spatial extent r2 (Bohr^2): 1108.7684
Zero-point vibrational energy (Hartree): 0.224451
Internal energy at 0 K (Hartree): -314.298441
Internal energy at 298.15 K (Hartree): -314.289284
Enthalpy at 298.15 K (Hartree): -314.28834
Free energy at 298.15 K (Hartree): -314.331855
Heat capacity at 298.15 K (cal/mol K): 35.109
Atomization energy at 0 K (kcal/mol): -2208.7670465731
Atomization energy at 298.15 K (kcal/mol): -2224.3512325881
Atomization enthalpy at 298.15 K (kcal/mol): -2237.98574814
Atomization free energy at 298.15 K (kcal/mol): -2049.7499908831