Molecule SMILES: CC1(C)CC(CO1)C=O
Rotational constants A, B, C (GHz): 3.42618, 0.9641, 0.93346
Dipole moment mu (Debye): 2.2942
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1362.9761
Zero-point vibrational energy (Hartree): 0.180797
Internal energy at 0 K (Hartree): -424.253525
Internal energy at 298.15 K (Hartree): -424.24394
Enthalpy at 298.15 K (Hartree): -424.242996
Free energy at 298.15 K (Hartree): -424.288416
Heat capacity at 298.15 K (cal/mol K): 35.425
Atomization energy at 0 K (kcal/mol): -2004.0673356831
Atomization energy at 298.15 K (kcal/mol): -2016.7166621051
Atomization enthalpy at 298.15 K (kcal/mol): -2028.571562133
Atomization free energy at 298.15 K (kcal/mol): -1863.0798685811