Molecule SMILES: CCCC1(CC=O)CO1
Rotational constants A, B, C (GHz): 3.08751, 0.82351, 0.71391
Dipole moment mu (Debye): 2.723
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1641.128
Zero-point vibrational energy (Hartree): 0.179189
Internal energy at 0 K (Hartree): -424.22072
Internal energy at 298.15 K (Hartree): -424.21037
Enthalpy at 298.15 K (Hartree): -424.209426
Free energy at 298.15 K (Hartree): -424.257416
Heat capacity at 298.15 K (cal/mol K): 36.448
Atomization energy at 0 K (kcal/mol): -1983.481902938
Atomization energy at 298.15 K (kcal/mol): -1995.6511849751
Atomization enthalpy at 298.15 K (kcal/mol): -2007.5060850031
Atomization free energy at 298.15 K (kcal/mol): -1843.627089581