Molecule SMILES: CC1CC2CC1(CO)C2
Rotational constants A, B, C (GHz): 2.4093, 1.51213, 1.13644
Dipole moment mu (Debye): 1.3547
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1181.2505
Zero-point vibrational energy (Hartree): 0.207253
Internal energy at 0 K (Hartree): -388.283551
Internal energy at 298.15 K (Hartree): -388.274744
Enthalpy at 298.15 K (Hartree): -388.2738
Free energy at 298.15 K (Hartree): -388.31652
Heat capacity at 298.15 K (cal/mol K): 35.11
Atomization energy at 0 K (kcal/mol): -2159.2421537661
Atomization energy at 298.15 K (kcal/mol): -2174.1574151871
Atomization enthalpy at 298.15 K (kcal/mol): -2187.198307225
Atomization free energy at 298.15 K (kcal/mol): -2003.9336762661