Molecule SMILES: C#CC12NC1CCC=C2
Rotational constants A, B, C (GHz): 3.07925, 1.3691, 1.14569
Dipole moment mu (Debye): 1.3145
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1117.5273
Zero-point vibrational energy (Hartree): 0.148674
Internal energy at 0 K (Hartree): -364.765418
Internal energy at 298.15 K (Hartree): -364.757449
Enthalpy at 298.15 K (Hartree): -364.756505
Free energy at 298.15 K (Hartree): -364.797713
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1822.865954316
Atomization energy at 298.15 K (kcal/mol): -1833.8643045591
Atomization enthalpy at 298.15 K (kcal/mol): -1843.940216572
Atomization free energy at 298.15 K (kcal/mol): -1700.509856933