Molecule SMILES: C#Cc1ncc2n1CC2
Rotational constants A, B, C (GHz): 3.44944, 1.43509, 1.02669
Dipole moment mu (Debye): 4.2914
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1104.1014
Zero-point vibrational energy (Hartree): 0.114187
Internal energy at 0 K (Hartree): -379.641319
Internal energy at 298.15 K (Hartree): -379.63395
Enthalpy at 298.15 K (Hartree): -379.633006
Free energy at 298.15 K (Hartree): -379.673318
Heat capacity at 298.15 K (cal/mol K): 27.874
Atomization energy at 0 K (kcal/mol): -1596.731163495
Atomization energy at 298.15 K (kcal/mol): -1605.4397333971
Atomization enthalpy at 298.15 K (kcal/mol): -1613.736657395
Atomization free energy at 298.15 K (kcal/mol): -1493.937659187