Molecule SMILES: CC1(CO)CCC(=O)O1
Rotational constants A, B, C (GHz): 2.49076, 1.31198, 1.13916
Dipole moment mu (Debye): 3.7389
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1163.3443
Zero-point vibrational energy (Hartree): 0.158861
Internal energy at 0 K (Hartree): -460.219142
Internal energy at 298.15 K (Hartree): -460.210279
Enthalpy at 298.15 K (Hartree): -460.209335
Free energy at 298.15 K (Hartree): -460.252672
Heat capacity at 298.15 K (cal/mol K): 33.52
Atomization energy at 0 K (kcal/mol): -1846.1584608871
Atomization energy at 298.15 K (kcal/mol): -1857.4831158101
Atomization enthalpy at 298.15 K (kcal/mol): -1868.1520238281
Atomization free energy at 298.15 K (kcal/mol): -1717.4318921361