Molecule SMILES: OC1CCCC(O)C1=O
Rotational constants A, B, C (GHz): 2.19623, 1.6414, 1.00969
Dipole moment mu (Debye): 1.9842
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1165.5113
Zero-point vibrational energy (Hartree): 0.159791
Internal energy at 0 K (Hartree): -460.201322
Internal energy at 298.15 K (Hartree): -460.192826
Enthalpy at 298.15 K (Hartree): -460.191882
Free energy at 298.15 K (Hartree): -460.234176
Heat capacity at 298.15 K (cal/mol K): 33.028
Atomization energy at 0 K (kcal/mol): -1834.9762505071
Atomization energy at 298.15 K (kcal/mol): -1846.5312012331
Atomization enthalpy at 298.15 K (kcal/mol): -1857.2001092511
Atomization free energy at 298.15 K (kcal/mol): -1705.825485672