Molecule SMILES: CC1OCCCCC1=O
Rotational constants A, B, C (GHz): 2.20013, 1.64822, 1.09872
Dipole moment mu (Debye): 1.9583
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1168.2134
Zero-point vibrational energy (Hartree): 0.183105
Internal energy at 0 K (Hartree): -424.256275
Internal energy at 298.15 K (Hartree): -424.247397
Enthalpy at 298.15 K (Hartree): -424.246453
Free energy at 298.15 K (Hartree): -424.289872
Heat capacity at 298.15 K (cal/mol K): 33.907
Atomization energy at 0 K (kcal/mol): -2005.7929854331
Atomization energy at 298.15 K (kcal/mol): -2018.885960718
Atomization enthalpy at 298.15 K (kcal/mol): -2030.740860746
Atomization free energy at 298.15 K (kcal/mol): -1863.993521685