Molecule SMILES: C#Cc1n[nH]nn1
Rotational constants A, B, C (GHz): 10.31353, 2.0564, 1.71454
Dipole moment mu (Debye): 2.1395
Isotropic polarizability alpha (Bohr^3): 52.68
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 646.8846
Zero-point vibrational energy (Hartree): 0.056456
Internal energy at 0 K (Hartree): -334.36233
Internal energy at 298.15 K (Hartree): -334.35697
Enthalpy at 298.15 K (Hartree): -334.356026
Free energy at 298.15 K (Hartree): -334.391449
Heat capacity at 298.15 K (cal/mol K): 19.064
Atomization energy at 0 K (kcal/mol): -932.493434216
Atomization energy at 298.15 K (kcal/mol): -937.128843199
Atomization enthalpy at 298.15 K (kcal/mol): -941.869046185
Atomization free energy at 298.15 K (kcal/mol): -872.272650504