Molecule SMILES: OC1CC(=O)CCC1=O
Rotational constants A, B, C (GHz): 2.70775, 1.39178, 0.98377
Dipole moment mu (Debye): 1.9601
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1154.9494
Zero-point vibrational energy (Hartree): 0.135801
Internal energy at 0 K (Hartree): -459.014091
Internal energy at 298.15 K (Hartree): -459.005868
Enthalpy at 298.15 K (Hartree): -459.004924
Free energy at 298.15 K (Hartree): -459.047282
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1717.8297328421
Atomization energy at 298.15 K (kcal/mol): -1727.7788880371
Atomization enthalpy at 298.15 K (kcal/mol): -1737.2618040451
Atomization free energy at 298.15 K (kcal/mol): -1602.261400312