Molecule SMILES: CC1CC(=O)C1C
Rotational constants A, B, C (GHz): 3.41178, 2.57698, 1.77682
Dipole moment mu (Debye): 2.803
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 768.4239
Zero-point vibrational energy (Hartree): 0.147105
Internal energy at 0 K (Hartree): -309.736479
Internal energy at 298.15 K (Hartree): -309.728874
Enthalpy at 298.15 K (Hartree): -309.72793
Free energy at 298.15 K (Hartree): -309.768068
Heat capacity at 298.15 K (cal/mol K): 27.943
Atomization energy at 0 K (kcal/mol): -1624.330891842
Atomization energy at 298.15 K (kcal/mol): -1634.6678475991
Atomization enthalpy at 298.15 K (kcal/mol): -1644.152018625
Atomization free energy at 298.15 K (kcal/mol): -1513.1526122761