Molecule SMILES: CCCC1OC(=O)C1C
Rotational constants A, B, C (GHz): 3.03759, 0.88943, 0.76516
Dipole moment mu (Debye): 4.1232
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1571.2311
Zero-point vibrational energy (Hartree): 0.181273
Internal energy at 0 K (Hartree): -424.270383
Internal energy at 298.15 K (Hartree): -424.260458
Enthalpy at 298.15 K (Hartree): -424.259513
Free energy at 298.15 K (Hartree): -424.305942
Heat capacity at 298.15 K (cal/mol K): 35.516
Atomization energy at 0 K (kcal/mol): -2014.6458824051
Atomization energy at 298.15 K (kcal/mol): -2027.0818557671
Atomization enthalpy at 298.15 K (kcal/mol): -2038.9361282861
Atomization free energy at 298.15 K (kcal/mol): -1874.077591315