Molecule SMILES: CC12C3CC3C1CC2=O
Rotational constants A, B, C (GHz): 2.38549, 1.7433, 1.48348
Dipole moment mu (Debye): 2.8655
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 997.872
Zero-point vibrational energy (Hartree): 0.158672
Internal energy at 0 K (Hartree): -385.860248
Internal energy at 298.15 K (Hartree): -385.852284
Enthalpy at 298.15 K (Hartree): -385.85134
Free energy at 298.15 K (Hartree): -385.892401
Heat capacity at 298.15 K (cal/mol K): 31.593
Atomization energy at 0 K (kcal/mol): -1894.3009513671
Atomization energy at 298.15 K (kcal/mol): -1906.1909918991
Atomization enthalpy at 298.15 K (kcal/mol): -1916.859899917
Atomization free energy at 298.15 K (kcal/mol): -1765.2223500671