Molecule SMILES: CCC1C(C)CCC1C
Rotational constants A, B, C (GHz): 2.06343, 1.29243, 1.0489
Dipole moment mu (Debye): 0.1231
Isotropic polarizability alpha (Bohr^3): 94.66
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3585
Electronic spatial extent r2 (Bohr^2): 1375.7905
Zero-point vibrational energy (Hartree): 0.253221
Internal energy at 0 K (Hartree): -353.583046
Internal energy at 298.15 K (Hartree): -353.57273
Enthalpy at 298.15 K (Hartree): -353.571786
Free energy at 298.15 K (Hartree): -353.617653
Heat capacity at 298.15 K (cal/mol K): 40.096
Atomization energy at 0 K (kcal/mol): -2483.1685746561
Atomization energy at 298.15 K (kcal/mol): -2500.6917634811
Atomization enthalpy at 298.15 K (kcal/mol): -2516.104639539
Atomization free energy at 298.15 K (kcal/mol): -2302.4020570261