Molecule SMILES: CC(=O)C12CC1CC2
Rotational constants A, B, C (GHz): 3.70711, 1.7408, 1.36482
Dipole moment mu (Debye): 2.7936
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 946.8624
Zero-point vibrational energy (Hartree): 0.153245
Internal energy at 0 K (Hartree): -347.803218
Internal energy at 298.15 K (Hartree): -347.795342
Enthalpy at 298.15 K (Hartree): -347.794398
Free energy at 298.15 K (Hartree): -347.835608
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1762.3621640451
Atomization energy at 298.15 K (kcal/mol): -1773.418245116
Atomization enthalpy at 298.15 K (kcal/mol): -1783.494784638
Atomization free energy at 298.15 K (kcal/mol): -1642.559400783