Molecule SMILES: CC1C2CC3(C)CC2C13
Rotational constants A, B, C (GHz): 2.56223, 1.68976, 1.38115
Dipole moment mu (Debye): 0.1196
Isotropic polarizability alpha (Bohr^3): 88.99
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3504
Electronic spatial extent r2 (Bohr^2): 1078.7521
Zero-point vibrational energy (Hartree): 0.207612
Internal energy at 0 K (Hartree): -351.136149
Internal energy at 298.15 K (Hartree): -351.128129
Enthalpy at 298.15 K (Hartree): -351.127185
Free energy at 298.15 K (Hartree): -351.168015
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -2203.421924911
Atomization energy at 298.15 K (kcal/mol): -2218.8316634241
Atomization enthalpy at 298.15 K (kcal/mol): -2231.872555462
Atomization free energy at 298.15 K (kcal/mol): -2047.6773286561