Molecule SMILES: CC1C2C3CC2C(C)C13
Rotational constants A, B, C (GHz): 3.04327, 1.49059, 1.25158
Dipole moment mu (Debye): 0.0783
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.096
HOMO-LUMO gap (Hartree): 0.361
Electronic spatial extent r2 (Bohr^2): 1129.9804
Zero-point vibrational energy (Hartree): 0.208195
Internal energy at 0 K (Hartree): -351.128988
Internal energy at 298.15 K (Hartree): -351.121099
Enthalpy at 298.15 K (Hartree): -351.120155
Free energy at 298.15 K (Hartree): -351.160737
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -2198.928332962
Atomization energy at 298.15 K (kcal/mol): -2214.4202751541
Atomization enthalpy at 298.15 K (kcal/mol): -2227.461167192
Atomization free energy at 298.15 K (kcal/mol): -2043.110318154