Molecule SMILES: CCC1CC1C1(C)CC1
Rotational constants A, B, C (GHz): 2.78597, 0.98012, 0.92983
Dipole moment mu (Debye): 0.0051
Isotropic polarizability alpha (Bohr^3): 93
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1477.279
Zero-point vibrational energy (Hartree): 0.228142
Internal energy at 0 K (Hartree): -352.335202
Internal energy at 298.15 K (Hartree): -352.324998
Enthalpy at 298.15 K (Hartree): -352.324053
Free energy at 298.15 K (Hartree): -352.370582
Heat capacity at 298.15 K (cal/mol K): 39.14
Atomization energy at 0 K (kcal/mol): -2327.986853974
Atomization energy at 298.15 K (kcal/mol): -2343.8032183191
Atomization enthalpy at 298.15 K (kcal/mol): -2358.029474858
Atomization free energy at 298.15 K (kcal/mol): -2161.0763625731