Molecule SMILES: OCC1CCCC1C=O
Rotational constants A, B, C (GHz): 1.76815, 1.51499, 0.88318
Dipole moment mu (Debye): 1.7303
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1331.4838
Zero-point vibrational energy (Hartree): 0.182517
Internal energy at 0 K (Hartree): -424.244098
Internal energy at 298.15 K (Hartree): -424.23463
Enthalpy at 298.15 K (Hartree): -424.233686
Free energy at 298.15 K (Hartree): -424.279395
Heat capacity at 298.15 K (cal/mol K): 34.486
Atomization energy at 0 K (kcal/mol): -1998.1518083401
Atomization energy at 298.15 K (kcal/mol): -2010.8745533151
Atomization enthalpy at 298.15 K (kcal/mol): -2022.729453343
Atomization free energy at 298.15 K (kcal/mol): -1857.4191098921