Molecule SMILES: N#CC1C2CCN=CN12
Rotational constants A, B, C (GHz): 2.40127, 1.71634, 1.58623
Dipole moment mu (Debye): 3.8104
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 934.5412
Zero-point vibrational energy (Hartree): 0.126687
Internal energy at 0 K (Hartree): -396.917043
Internal energy at 298.15 K (Hartree): -396.909644
Enthalpy at 298.15 K (Hartree): -396.9087
Free energy at 298.15 K (Hartree): -396.949018
Heat capacity at 298.15 K (cal/mol K): 27.934
Atomization energy at 0 K (kcal/mol): -1620.803663753
Atomization energy at 298.15 K (kcal/mol): -1630.3813336201
Atomization enthalpy at 298.15 K (kcal/mol): -1639.271253623
Atomization free energy at 298.15 K (kcal/mol): -1511.0015114241