Molecule SMILES: C1C2CC3CC(CC13)C2
Rotational constants A, B, C (GHz): 2.37654, 2.02316, 1.95786
Dipole moment mu (Debye): 0.0071
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3647
Electronic spatial extent r2 (Bohr^2): 925.288
Zero-point vibrational energy (Hartree): 0.213223
Internal energy at 0 K (Hartree): -351.203753
Internal energy at 298.15 K (Hartree): -351.197574
Enthalpy at 298.15 K (Hartree): -351.19663
Free energy at 298.15 K (Hartree): -351.23369
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -2245.8440433471
Atomization energy at 298.15 K (kcal/mol): -2262.4090259291
Atomization enthalpy at 298.15 K (kcal/mol): -2275.449917967
Atomization free energy at 298.15 K (kcal/mol): -2088.8889822311