Molecule SMILES: CCCC1COC(=O)O1
Rotational constants A, B, C (GHz): 3.94298, 0.83634, 0.72492
Dipole moment mu (Debye): 5.2443
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2887
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1571.8708
Zero-point vibrational energy (Hartree): 0.159494
Internal energy at 0 K (Hartree): -460.226238
Internal energy at 298.15 K (Hartree): -460.217268
Enthalpy at 298.15 K (Hartree): -460.216324
Free energy at 298.15 K (Hartree): -460.261056
Heat capacity at 298.15 K (cal/mol K): 31.924
Atomization energy at 0 K (kcal/mol): -1850.6112647511
Atomization energy at 298.15 K (kcal/mol): -1861.868776211
Atomization enthalpy at 298.15 K (kcal/mol): -1872.5376842291
Atomization free energy at 298.15 K (kcal/mol): -1722.692927592