Molecule SMILES: C#CC12C3C4C1CC2N34
Rotational constants A, B, C (GHz): 3.56457, 1.62107, 1.43353
Dipole moment mu (Debye): 1.4084
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 929.0285
Zero-point vibrational energy (Hartree): 0.125064
Internal energy at 0 K (Hartree): -363.490975
Internal energy at 298.15 K (Hartree): -363.484384
Enthalpy at 298.15 K (Hartree): -363.48344
Free energy at 298.15 K (Hartree): -363.521721
Heat capacity at 298.15 K (cal/mol K): 27.34
Atomization energy at 0 K (kcal/mol): -1650.9931217431
Atomization energy at 298.15 K (kcal/mol): -1661.0790739001
Atomization enthalpy at 298.15 K (kcal/mol): -1669.968993903
Atomization free energy at 298.15 K (kcal/mol): -1541.0359746911