Molecule SMILES: CCC12CC(C1)C2=O
Rotational constants A, B, C (GHz): 3.06681, 1.89294, 1.51585
Dipole moment mu (Debye): 2.8723
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 917.924
Zero-point vibrational energy (Hartree): 0.153922
Internal energy at 0 K (Hartree): -347.781735
Internal energy at 298.15 K (Hartree): -347.774084
Enthalpy at 298.15 K (Hartree): -347.773139
Free energy at 298.15 K (Hartree): -347.81385
Heat capacity at 298.15 K (cal/mol K): 28.918
Atomization energy at 0 K (kcal/mol): -1748.8813881981
Atomization energy at 298.15 K (kcal/mol): -1760.0786587941
Atomization enthalpy at 298.15 K (kcal/mol): -1770.154570807
Atomization free energy at 298.15 K (kcal/mol): -1628.9060599611