Molecule SMILES: CC1=CC2(C)C3CC2C13
Rotational constants A, B, C (GHz): 3.11409, 1.52901, 1.18265
Dipole moment mu (Debye): 0.2235
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1125.8574
Zero-point vibrational energy (Hartree): 0.182764
Internal energy at 0 K (Hartree): -349.913061
Internal energy at 298.15 K (Hartree): -349.905022
Enthalpy at 298.15 K (Hartree): -349.904078
Free energy at 298.15 K (Hartree): -349.944985
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -2063.7748170331
Atomization energy at 298.15 K (kcal/mol): -2077.395527387
Atomization enthalpy at 298.15 K (kcal/mol): -2089.250427415
Atomization free energy at 298.15 K (kcal/mol): -1921.437578072