Molecule SMILES: C#CC1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.13446, 1.95527, 1.63042
Dipole moment mu (Debye): 2.5608
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 806.651
Zero-point vibrational energy (Hartree): 0.118446
Internal energy at 0 K (Hartree): -325.388522
Internal energy at 298.15 K (Hartree): -325.381908
Enthalpy at 298.15 K (Hartree): -325.380964
Free energy at 298.15 K (Hartree): -325.418931
Heat capacity at 298.15 K (cal/mol K): 26.686
Atomization energy at 0 K (kcal/mol): -1490.5509931141
Atomization energy at 298.15 K (kcal/mol): -1499.7333323111
Atomization enthalpy at 298.15 K (kcal/mol): -1508.030883818
Atomization free energy at 298.15 K (kcal/mol): -1389.5094939341