Molecule SMILES: CC1C2C3(C)CC2(C)C13
Rotational constants A, B, C (GHz): 2.28965, 1.72407, 1.14435
Dipole moment mu (Debye): 0.0328
Isotropic polarizability alpha (Bohr^3): 91.22
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.098
HOMO-LUMO gap (Hartree): 0.3674
Electronic spatial extent r2 (Bohr^2): 1184.2893
Zero-point vibrational energy (Hartree): 0.204494
Internal energy at 0 K (Hartree): -351.098883
Internal energy at 298.15 K (Hartree): -351.089711
Enthalpy at 298.15 K (Hartree): -351.088767
Free energy at 298.15 K (Hartree): -351.131881
Heat capacity at 298.15 K (cal/mol K): 36.301
Atomization energy at 0 K (kcal/mol): -2180.037174517
Atomization energy at 298.15 K (kcal/mol): -2194.7240226621
Atomization enthalpy at 298.15 K (kcal/mol): -2207.7649147
Atomization free energy at 298.15 K (kcal/mol): -2025.0029184501