Molecule SMILES: CC1C2C3(C)CC1C23C
Rotational constants A, B, C (GHz): 2.42337, 1.51243, 1.25204
Dipole moment mu (Debye): 0.441
Isotropic polarizability alpha (Bohr^3): 90.34
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1174.4925
Zero-point vibrational energy (Hartree): 0.205284
Internal energy at 0 K (Hartree): -351.124296
Internal energy at 298.15 K (Hartree): -351.115094
Enthalpy at 298.15 K (Hartree): -351.11415
Free energy at 298.15 K (Hartree): -351.157423
Heat capacity at 298.15 K (cal/mol K): 36.107
Atomization energy at 0 K (kcal/mol): -2195.9840607341
Atomization energy at 298.15 K (kcal/mol): -2210.6520836091
Atomization enthalpy at 298.15 K (kcal/mol): -2223.692975647
Atomization free energy at 298.15 K (kcal/mol): -2041.0307533281