Molecule SMILES: C#CC12NC1CC2C#N
Rotational constants A, B, C (GHz): 2.45143, 1.45177, 1.10088
Dipole moment mu (Debye): 5.3691
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1104.037
Zero-point vibrational energy (Hartree): 0.112381
Internal energy at 0 K (Hartree): -379.603806
Internal energy at 298.15 K (Hartree): -379.595821
Enthalpy at 298.15 K (Hartree): -379.594877
Free energy at 298.15 K (Hartree): -379.636463
Heat capacity at 298.15 K (cal/mol K): 30.148
Atomization energy at 0 K (kcal/mol): -1573.1914183781
Atomization energy at 298.15 K (kcal/mol): -1581.5134427361
Atomization enthalpy at 298.15 K (kcal/mol): -1589.810366734
Atomization free energy at 298.15 K (kcal/mol): -1470.810814992