Molecule SMILES: CC(C#C)N1N=CC=N1
Rotational constants A, B, C (GHz): 3.2538, 1.19925, 1.1022
Dipole moment mu (Debye): 0.4526
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1152.4983
Zero-point vibrational energy (Hartree): 0.124705
Internal energy at 0 K (Hartree): -396.897548
Internal energy at 298.15 K (Hartree): -396.889238
Enthalpy at 298.15 K (Hartree): -396.888293
Free energy at 298.15 K (Hartree): -396.931382
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1608.570375798
Atomization energy at 298.15 K (kcal/mol): -1617.576384966
Atomization enthalpy at 298.15 K (kcal/mol): -1626.46567746
Atomization free energy at 298.15 K (kcal/mol): -1499.9347627