Molecule SMILES: CC(=O)CC1CCC1=O
Rotational constants A, B, C (GHz): 2.98266, 1.06885, 0.92051
Dipole moment mu (Debye): 3.2226
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1333.3361
Zero-point vibrational energy (Hartree): 0.156552
Internal energy at 0 K (Hartree): -423.059947
Internal energy at 298.15 K (Hartree): -423.05038
Enthalpy at 298.15 K (Hartree): -423.049435
Free energy at 298.15 K (Hartree): -423.096269
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -1882.9380183951
Atomization energy at 298.15 K (kcal/mol): -1893.8215344911
Atomization enthalpy at 298.15 K (kcal/mol): -1904.489815
Atomization free energy at 298.15 K (kcal/mol): -1756.2194784441