Molecule SMILES: CC1OC1CCCC=O
Rotational constants A, B, C (GHz): 5.52948, 0.52672, 0.51103
Dipole moment mu (Debye): 3.2582
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 2140.0152
Zero-point vibrational energy (Hartree): 0.179479
Internal energy at 0 K (Hartree): -424.222393
Internal energy at 298.15 K (Hartree): -424.211964
Enthalpy at 298.15 K (Hartree): -424.21102
Free energy at 298.15 K (Hartree): -424.259708
Heat capacity at 298.15 K (cal/mol K): 36.086
Atomization energy at 0 K (kcal/mol): -1984.5317254951
Atomization energy at 298.15 K (kcal/mol): -1996.6514343211
Atomization enthalpy at 298.15 K (kcal/mol): -2008.506334349
Atomization free energy at 298.15 K (kcal/mol): -1845.065340209