Molecule SMILES: C#CC(C#N)(C#N)O
Rotational constants A, B, C (GHz): 2.17113, 2.13927, 1.51647
Dipole moment mu (Debye): 4.7739
Isotropic polarizability alpha (Bohr^3): 57.9
HOMO energy (Hartree): -0.3255
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 849.8051
Zero-point vibrational energy (Hartree): 0.057244
Internal energy at 0 K (Hartree): -376.271284
Internal energy at 298.15 K (Hartree): -376.26319
Enthalpy at 298.15 K (Hartree): -376.262246
Free energy at 298.15 K (Hartree): -376.303696
Heat capacity at 298.15 K (cal/mol K): 27.928
Atomization energy at 0 K (kcal/mol): -1132.388308693
Atomization energy at 298.15 K (kcal/mol): -1136.197915832
Atomization enthalpy at 298.15 K (kcal/mol): -1141.530487314
Atomization free energy at 298.15 K (kcal/mol): -1065.466983879