Molecule SMILES: C1CC1OCC#CCO
Rotational constants A, B, C (GHz): 6.80646, 0.48338, 0.47661
Dipole moment mu (Debye): 1.8253
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 2298.7352
Zero-point vibrational energy (Hartree): 0.15664
Internal energy at 0 K (Hartree): -422.955543
Internal energy at 298.15 K (Hartree): -422.945306
Enthalpy at 298.15 K (Hartree): -422.944362
Free energy at 298.15 K (Hartree): -422.993068
Heat capacity at 298.15 K (cal/mol K): 35.354
Atomization energy at 0 K (kcal/mol): -1817.423568759
Atomization energy at 298.15 K (kcal/mol): -1827.8866538251
Atomization enthalpy at 298.15 K (kcal/mol): -1838.555561843
Atomization free energy at 298.15 K (kcal/mol): -1691.4599221351