Molecule SMILES: CC#CC1CC2NC12C
Rotational constants A, B, C (GHz): 3.00328, 0.96694, 0.86675
Dipole moment mu (Debye): 1.59
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1461.6213
Zero-point vibrational energy (Hartree): 0.169657
Internal energy at 0 K (Hartree): -365.950714
Internal energy at 298.15 K (Hartree): -365.941005
Enthalpy at 298.15 K (Hartree): -365.940061
Free energy at 298.15 K (Hartree): -365.986821
Heat capacity at 298.15 K (cal/mol K): 35.092
Atomization energy at 0 K (kcal/mol): -1938.7982420661
Atomization energy at 298.15 K (kcal/mol): -1950.4818321371
Atomization enthalpy at 298.15 K (kcal/mol): -1961.74373616
Atomization free energy at 298.15 K (kcal/mol): -1805.4632472191