Molecule SMILES: CC12C3CC(CC1=O)C23
Rotational constants A, B, C (GHz): 2.48222, 1.96497, 1.36826
Dipole moment mu (Debye): 3.168
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 989.5448
Zero-point vibrational energy (Hartree): 0.16041
Internal energy at 0 K (Hartree): -385.901491
Internal energy at 298.15 K (Hartree): -385.893936
Enthalpy at 298.15 K (Hartree): -385.892992
Free energy at 298.15 K (Hartree): -385.933199
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1920.1813050541
Atomization energy at 298.15 K (kcal/mol): -1932.3279967671
Atomization enthalpy at 298.15 K (kcal/mol): -1942.996904785
Atomization free energy at 298.15 K (kcal/mol): -1790.8234622491