Molecule SMILES: CCC1C2CC3CC2C13
Rotational constants A, B, C (GHz): 3.67173, 1.19304, 1.14957
Dipole moment mu (Debye): 0.1059
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3551
Electronic spatial extent r2 (Bohr^2): 1217.4535
Zero-point vibrational energy (Hartree): 0.208835
Internal energy at 0 K (Hartree): -351.129255
Internal energy at 298.15 K (Hartree): -351.1215
Enthalpy at 298.15 K (Hartree): -351.120555
Free energy at 298.15 K (Hartree): -351.161544
Heat capacity at 298.15 K (cal/mol K): 31.923
Atomization energy at 0 K (kcal/mol): -2199.095877865
Atomization energy at 298.15 K (kcal/mol): -2214.6719062631
Atomization enthalpy at 298.15 K (kcal/mol): -2227.712170792
Atomization free energy at 298.15 K (kcal/mol): -2043.6167179171