Molecule SMILES: OCC1CC1C(O)C#C
Rotational constants A, B, C (GHz): 3.60762, 0.85606, 0.74641
Dipole moment mu (Debye): 0.8017
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1511.198
Zero-point vibrational energy (Hartree): 0.156359
Internal energy at 0 K (Hartree): -422.958592
Internal energy at 298.15 K (Hartree): -422.948343
Enthalpy at 298.15 K (Hartree): -422.947399
Free energy at 298.15 K (Hartree): -422.994366
Heat capacity at 298.15 K (cal/mol K): 37.026
Atomization energy at 0 K (kcal/mol): -1819.3368437001
Atomization energy at 298.15 K (kcal/mol): -1829.7923986581
Atomization enthalpy at 298.15 K (kcal/mol): -1840.461306676
Atomization free energy at 298.15 K (kcal/mol): -1692.2744288171