Molecule SMILES: C#Cc1ccnn1C=O
Rotational constants A, B, C (GHz): 2.30863, 1.73512, 0.9906
Dipole moment mu (Debye): 4.2938
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1091.7513
Zero-point vibrational energy (Hartree): 0.089416
Internal energy at 0 K (Hartree): -415.609949
Internal energy at 298.15 K (Hartree): -415.602437
Enthalpy at 298.15 K (Hartree): -415.601493
Free energy at 298.15 K (Hartree): -415.642178
Heat capacity at 298.15 K (cal/mol K): 27.539
Atomization energy at 0 K (kcal/mol): -1440.712973316
Atomization energy at 298.15 K (kcal/mol): -1447.554076434
Atomization enthalpy at 298.15 K (kcal/mol): -1454.665008422
Atomization free energy at 298.15 K (kcal/mol): -1351.178734178