Molecule SMILES: CC1C2(C)CC(C)C12O
Rotational constants A, B, C (GHz): 1.91571, 1.44259, 1.34444
Dipole moment mu (Debye): 1.149
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1202.792
Zero-point vibrational energy (Hartree): 0.203546
Internal energy at 0 K (Hartree): -388.271076
Internal energy at 298.15 K (Hartree): -388.260731
Enthalpy at 298.15 K (Hartree): -388.259787
Free energy at 298.15 K (Hartree): -388.305351
Heat capacity at 298.15 K (cal/mol K): 39.225
Atomization energy at 0 K (kcal/mol): -2151.4139789911
Atomization energy at 298.15 K (kcal/mol): -2165.3641315701
Atomization enthalpy at 298.15 K (kcal/mol): -2178.405023608
Atomization free energy at 298.15 K (kcal/mol): -1996.925028245