Molecule SMILES: C#CC12CC1N=CN2
Rotational constants A, B, C (GHz): 4.68072, 1.78497, 1.52877
Dipole moment mu (Debye): 2.2553
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 822.1888
Zero-point vibrational energy (Hartree): 0.107769
Internal energy at 0 K (Hartree): -341.542309
Internal energy at 298.15 K (Hartree): -341.535551
Enthalpy at 298.15 K (Hartree): -341.534607
Free energy at 298.15 K (Hartree): -341.57286
Heat capacity at 298.15 K (cal/mol K): 26.529
Atomization energy at 0 K (kcal/mol): -1438.449548353
Atomization energy at 298.15 K (kcal/mol): -1446.6523460011
Atomization enthalpy at 298.15 K (kcal/mol): -1454.356901503
Atomization free energy at 298.15 K (kcal/mol): -1343.8745294181