Molecule SMILES: C(=O)C#Cc1n[nH]nn1
Rotational constants A, B, C (GHz): 8.65371, 0.6764, 0.62737
Dipole moment mu (Debye): 3.2337
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.094
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1599.0894
Zero-point vibrational energy (Hartree): 0.066432
Internal energy at 0 K (Hartree): -447.67926
Internal energy at 298.15 K (Hartree): -447.671748
Enthalpy at 298.15 K (Hartree): -447.670804
Free energy at 298.15 K (Hartree): -447.712884
Heat capacity at 298.15 K (cal/mol K): 24.877
Atomization energy at 0 K (kcal/mol): -1186.997906927
Atomization energy at 298.15 K (kcal/mol): -1192.060649539
Atomization enthalpy at 298.15 K (kcal/mol): -1197.985589517
Atomization free energy at 298.15 K (kcal/mol): -1111.093790778