Molecule SMILES: CC(CC=O)C1CCO1
Rotational constants A, B, C (GHz): 3.64056, 0.83003, 0.72032
Dipole moment mu (Debye): 3.7155
Isotropic polarizability alpha (Bohr^3): 80.0
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1579.0203
Zero-point vibrational energy (Hartree): 0.180418
Internal energy at 0 K (Hartree): -424.221444
Internal energy at 298.15 K (Hartree): -424.21148
Enthalpy at 298.15 K (Hartree): -424.210536
Free energy at 298.15 K (Hartree): -424.257684
Heat capacity at 298.15 K (cal/mol K): 34.98
Atomization energy at 0 K (kcal/mol): -1983.9362194541
Atomization energy at 298.15 K (kcal/mol): -1996.347719965
Atomization enthalpy at 298.15 K (kcal/mol): -2008.202619993
Atomization free energy at 298.15 K (kcal/mol): -1843.795261993