Molecule SMILES: OCC#CCC1CCO1
Rotational constants A, B, C (GHz): 5.79557, 0.56122, 0.53282
Dipole moment mu (Debye): 2.9871
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 2054.491
Zero-point vibrational energy (Hartree): 0.157871
Internal energy at 0 K (Hartree): -422.968192
Internal energy at 298.15 K (Hartree): -422.958217
Enthalpy at 298.15 K (Hartree): -422.957272
Free energy at 298.15 K (Hartree): -423.005856
Heat capacity at 298.15 K (cal/mol K): 34.097
Atomization energy at 0 K (kcal/mol): -1825.3609301001
Atomization energy at 298.15 K (kcal/mol): -1835.988422524
Atomization enthalpy at 298.15 K (kcal/mol): -1846.656703033
Atomization free energy at 298.15 K (kcal/mol): -1699.4845072271