Molecule SMILES: CC(C#C)C1COCO1
Rotational constants A, B, C (GHz): 2.53708, 1.30273, 1.11596
Dipole moment mu (Debye): 1.2334
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1180.6484
Zero-point vibrational energy (Hartree): 0.15832
Internal energy at 0 K (Hartree): -422.991023
Internal energy at 298.15 K (Hartree): -422.981854
Enthalpy at 298.15 K (Hartree): -422.98091
Free energy at 298.15 K (Hartree): -423.025362
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1839.6875880791
Atomization energy at 298.15 K (kcal/mol): -1850.8208527571
Atomization enthalpy at 298.15 K (kcal/mol): -1861.489760775
Atomization free energy at 298.15 K (kcal/mol): -1711.724697781