Molecule SMILES: N#CC12C=CC3NC1C23
Rotational constants A, B, C (GHz): 3.85862, 1.51887, 1.27144
Dipole moment mu (Debye): 4.4716
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 959.1163
Zero-point vibrational energy (Hartree): 0.114767
Internal energy at 0 K (Hartree): -379.626557
Internal energy at 298.15 K (Hartree): -379.620012
Enthalpy at 298.15 K (Hartree): -379.619068
Free energy at 298.15 K (Hartree): -379.657315
Heat capacity at 298.15 K (cal/mol K): 26.629
Atomization energy at 0 K (kcal/mol): -1587.467875637
Atomization energy at 298.15 K (kcal/mol): -1596.693512955
Atomization enthalpy at 298.15 K (kcal/mol): -1604.990436953
Atomization free energy at 298.15 K (kcal/mol): -1483.89563266