Molecule SMILES: CC(=O)C1CC1
Rotational constants A, B, C (GHz): 7.20671, 2.61755, 2.28942
Dipole moment mu (Debye): 2.6757
Isotropic polarizability alpha (Bohr^3): 54.41
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 601.0355
Zero-point vibrational energy (Hartree): 0.118794
Internal energy at 0 K (Hartree): -270.446608
Internal energy at 298.15 K (Hartree): -270.440064
Enthalpy at 298.15 K (Hartree): -270.43912
Free energy at 298.15 K (Hartree): -270.476956
Heat capacity at 298.15 K (cal/mol K): 23.02
Atomization energy at 0 K (kcal/mol): -1346.624901365
Atomization energy at 298.15 K (kcal/mol): -1354.96135843
Atomization enthalpy at 298.15 K (kcal/mol): -1362.66716895
Atomization free energy at 298.15 K (kcal/mol): -1257.165963307