Molecule SMILES: CC1CC2CC3(C)C2C13
Rotational constants A, B, C (GHz): 2.55085, 1.60044, 1.31948
Dipole moment mu (Debye): 0.2508
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1114.3454
Zero-point vibrational energy (Hartree): 0.207464
Internal energy at 0 K (Hartree): -351.150238
Internal energy at 298.15 K (Hartree): -351.141905
Enthalpy at 298.15 K (Hartree): -351.140961
Free energy at 298.15 K (Hartree): -351.182492
Heat capacity at 298.15 K (cal/mol K): 33.975
Atomization energy at 0 K (kcal/mol): -2212.262899212
Atomization energy at 298.15 K (kcal/mol): -2227.4762274081
Atomization enthalpy at 298.15 K (kcal/mol): -2240.517119446
Atomization free energy at 298.15 K (kcal/mol): -2056.7617764491