Molecule SMILES: CC1CC11C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.66666, 1.34676, 1.22917
Dipole moment mu (Debye): 0.2395
Isotropic polarizability alpha (Bohr^3): 91.1
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3447
Electronic spatial extent r2 (Bohr^2): 1195.4929
Zero-point vibrational energy (Hartree): 0.205377
Internal energy at 0 K (Hartree): -351.098955
Internal energy at 298.15 K (Hartree): -351.090007
Enthalpy at 298.15 K (Hartree): -351.089063
Free energy at 298.15 K (Hartree): -351.131952
Heat capacity at 298.15 K (cal/mol K): 35.647
Atomization energy at 0 K (kcal/mol): -2180.082355165
Atomization energy at 298.15 K (kcal/mol): -2194.9097653261
Atomization enthalpy at 298.15 K (kcal/mol): -2207.950657364
Atomization free energy at 298.15 K (kcal/mol): -2025.0474715891