Molecule SMILES: CC1COCC1C(C)=O
Rotational constants A, B, C (GHz): 2.40655, 1.37693, 1.10018
Dipole moment mu (Debye): 3.0714
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1204.787
Zero-point vibrational energy (Hartree): 0.181884
Internal energy at 0 K (Hartree): -424.253849
Internal energy at 298.15 K (Hartree): -424.244235
Enthalpy at 298.15 K (Hartree): -424.24329
Free energy at 298.15 K (Hartree): -424.289684
Heat capacity at 298.15 K (cal/mol K): 34.81
Atomization energy at 0 K (kcal/mol): -2004.2706485991
Atomization energy at 298.15 K (kcal/mol): -2016.90177726
Atomization enthalpy at 298.15 K (kcal/mol): -2028.756049779
Atomization free energy at 298.15 K (kcal/mol): -1863.8755499931