Molecule SMILES: CC1C2CC3(C2)OCC13
Rotational constants A, B, C (GHz): 2.74205, 1.67237, 1.32255
Dipole moment mu (Debye): 1.9345
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1048.4225
Zero-point vibrational energy (Hartree): 0.184793
Internal energy at 0 K (Hartree): -387.030482
Internal energy at 298.15 K (Hartree): -387.023156
Enthalpy at 298.15 K (Hartree): -387.022212
Free energy at 298.15 K (Hartree): -387.061718
Heat capacity at 298.15 K (cal/mol K): 30.873
Atomization energy at 0 K (kcal/mol): -2000.7816985591
Atomization energy at 298.15 K (kcal/mol): -2014.8491953211
Atomization enthalpy at 298.15 K (kcal/mol): -2026.704095349
Atomization free energy at 298.15 K (kcal/mol): -1857.7567097341