Molecule SMILES: C1CC(C1)(CO)C2CC2
Rotational constants A, B, C (GHz): 2.18753, 1.36803, 1.06167
Dipole moment mu (Debye): 1.3687
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1266.5258
Zero-point vibrational energy (Hartree): 0.205776
Internal energy at 0 K (Hartree): -388.257451
Internal energy at 298.15 K (Hartree): -388.247853
Enthalpy at 298.15 K (Hartree): -388.246909
Free energy at 298.15 K (Hartree): -388.292473
Heat capacity at 298.15 K (cal/mol K): 36.485
Atomization energy at 0 K (kcal/mol): -2142.8641688661
Atomization energy at 298.15 K (kcal/mol): -2157.2830706681
Atomization enthalpy at 298.15 K (kcal/mol): -2170.323962706
Atomization free energy at 298.15 K (kcal/mol): -1988.843967343