Molecule SMILES: CCCC(=O)C1COC1
Rotational constants A, B, C (GHz): 4.43532, 0.72847, 0.67812
Dipole moment mu (Debye): 3.2589
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1729.4334
Zero-point vibrational energy (Hartree): 0.180797
Internal energy at 0 K (Hartree): -424.226181
Internal energy at 298.15 K (Hartree): -424.216112
Enthalpy at 298.15 K (Hartree): -424.215167
Free energy at 298.15 K (Hartree): -424.263116
Heat capacity at 298.15 K (cal/mol K): 34.872
Atomization energy at 0 K (kcal/mol): -1986.9087295871
Atomization energy at 298.15 K (kcal/mol): -1999.254341653
Atomization enthalpy at 298.15 K (kcal/mol): -2011.1086141721
Atomization free energy at 298.15 K (kcal/mol): -1847.2038908811