Molecule SMILES: OCCCCC(O)C=O
Rotational constants A, B, C (GHz): 5.94647, 0.47993, 0.4611
Dipole moment mu (Debye): 2.13
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 2301.997
Zero-point vibrational energy (Hartree): 0.179475
Internal energy at 0 K (Hartree): -461.367586
Internal energy at 298.15 K (Hartree): -461.356694
Enthalpy at 298.15 K (Hartree): -461.35575
Free energy at 298.15 K (Hartree): -461.404927
Heat capacity at 298.15 K (cal/mol K): 37.76
Atomization energy at 0 K (kcal/mol): -1938.9657869691
Atomization energy at 298.15 K (kcal/mol): -1950.7943316191
Atomization enthalpy at 298.15 K (kcal/mol): -1962.6492316471
Atomization free energy at 298.15 K (kcal/mol): -1799.259693245