Molecule SMILES: C#CC1COCO1
Rotational constants A, B, C (GHz): 6.40503, 1.98794, 1.72238
Dipole moment mu (Debye): 1.1623
Isotropic polarizability alpha (Bohr^3): 55.09
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 714.7246
Zero-point vibrational energy (Hartree): 0.101781
Internal energy at 0 K (Hartree): -344.408081
Internal energy at 298.15 K (Hartree): -344.401586
Enthalpy at 298.15 K (Hartree): -344.400642
Free energy at 298.15 K (Hartree): -344.439015
Heat capacity at 298.15 K (cal/mol K): 23.077
Atomization energy at 0 K (kcal/mol): -1282.267578325
Atomization energy at 298.15 K (kcal/mol): -1289.7462305871
Atomization enthalpy at 298.15 K (kcal/mol): -1296.858417593
Atomization free energy at 298.15 K (kcal/mol): -1197.164180236