Molecule SMILES: C#Cc1c(non1)CO
Rotational constants A, B, C (GHz): 1.96661, 1.81562, 1.00136
Dipole moment mu (Debye): 2.4686
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1104.353
Zero-point vibrational energy (Hartree): 0.087898
Internal energy at 0 K (Hartree): -452.661217
Internal energy at 298.15 K (Hartree): -452.653131
Enthalpy at 298.15 K (Hartree): -452.652187
Free energy at 298.15 K (Hartree): -452.694804
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1336.2082519651
Atomization energy at 298.15 K (kcal/mol): -1342.688537408
Atomization enthalpy at 298.15 K (kcal/mol): -1349.799469396
Atomization free energy at 298.15 K (kcal/mol): -1247.270146377