Molecule SMILES: CCC#CC1CC2NC12
Rotational constants A, B, C (GHz): 4.8722, 0.69365, 0.65969
Dipole moment mu (Debye): 1.5006
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1785.5196
Zero-point vibrational energy (Hartree): 0.170909
Internal energy at 0 K (Hartree): -365.940945
Internal energy at 298.15 K (Hartree): -365.931699
Enthalpy at 298.15 K (Hartree): -365.930755
Free energy at 298.15 K (Hartree): -365.976803
Heat capacity at 298.15 K (cal/mol K): 33.739
Atomization energy at 0 K (kcal/mol): -1932.6681066451
Atomization energy at 298.15 K (kcal/mol): -1944.6422333831
Atomization enthalpy at 298.15 K (kcal/mol): -1955.904137406
Atomization free energy at 298.15 K (kcal/mol): -1799.1768620571