Molecule SMILES: C#CCC12NC3C1NC23
Rotational constants A, B, C (GHz): 3.70276, 1.23534, 1.13405
Dipole moment mu (Debye): 1.414
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1108.6281
Zero-point vibrational energy (Hartree): 0.135959
Internal energy at 0 K (Hartree): -380.716048
Internal energy at 298.15 K (Hartree): -380.708413
Enthalpy at 298.15 K (Hartree): -380.707469
Free energy at 298.15 K (Hartree): -380.748491
Heat capacity at 298.15 K (cal/mol K): 29.884
Atomization energy at 0 K (kcal/mol): -1643.281663642
Atomization energy at 298.15 K (kcal/mol): -1653.6004216381
Atomization enthalpy at 298.15 K (kcal/mol): -1663.083337646
Atomization free energy at 298.15 K (kcal/mol): -1527.395811558