Molecule SMILES: C#CC(=O)n1ncnn1
Rotational constants A, B, C (GHz): 3.78815, 1.37201, 1.00721
Dipole moment mu (Debye): 1.5701
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.3021
LUMO energy (Hartree): -0.1032
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1052.3054
Zero-point vibrational energy (Hartree): 0.065499
Internal energy at 0 K (Hartree): -447.676649
Internal energy at 298.15 K (Hartree): -447.669421
Enthalpy at 298.15 K (Hartree): -447.668476
Free energy at 298.15 K (Hartree): -447.709136
Heat capacity at 298.15 K (cal/mol K): 25.186
Atomization energy at 0 K (kcal/mol): -1185.359480928
Atomization energy at 298.15 K (kcal/mol): -1190.600436096
Atomization enthalpy at 298.15 K (kcal/mol): -1196.5247485651
Atomization free energy at 298.15 K (kcal/mol): -1108.741887046