Molecule SMILES: CCCC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.77339, 1.12745, 0.9371
Dipole moment mu (Debye): 1.8964
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1266.4899
Zero-point vibrational energy (Hartree): 0.15143
Internal energy at 0 K (Hartree): -384.939079
Internal energy at 298.15 K (Hartree): -384.930134
Enthalpy at 298.15 K (Hartree): -384.929189
Free energy at 298.15 K (Hartree): -384.973668
Heat capacity at 298.15 K (cal/mol K): 31.174
Atomization energy at 0 K (kcal/mol): -1710.9403115311
Atomization energy at 298.15 K (kcal/mol): -1721.3249579721
Atomization enthalpy at 298.15 K (kcal/mol): -1731.400869985
Atomization free energy at 298.15 K (kcal/mol): -1592.261416888