Molecule SMILES: O=C1CCC11OC1C#C
Rotational constants A, B, C (GHz): 2.78871, 1.37498, 1.09189
Dipole moment mu (Debye): 3.1571
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1112.3641
Zero-point vibrational energy (Hartree): 0.109517
Internal energy at 0 K (Hartree): -420.569781
Internal energy at 298.15 K (Hartree): -420.561425
Enthalpy at 298.15 K (Hartree): -420.560481
Free energy at 298.15 K (Hartree): -420.603135
Heat capacity at 298.15 K (cal/mol K): 30.757
Atomization energy at 0 K (kcal/mol): -1576.039681729
Atomization energy at 298.15 K (kcal/mol): -1584.128900248
Atomization enthalpy at 298.15 K (kcal/mol): -1592.425824246
Atomization free energy at 298.15 K (kcal/mol): -1474.20061861