Molecule SMILES: CC#CC12NC3C1NC23
Rotational constants A, B, C (GHz): 4.11573, 1.01005, 0.90014
Dipole moment mu (Debye): 1.1388
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1332.8791
Zero-point vibrational energy (Hartree): 0.136053
Internal energy at 0 K (Hartree): -380.725592
Internal energy at 298.15 K (Hartree): -380.71747
Enthalpy at 298.15 K (Hartree): -380.716526
Free energy at 298.15 K (Hartree): -380.76082
Heat capacity at 298.15 K (cal/mol K): 29.939
Atomization energy at 0 K (kcal/mol): -1649.270609538
Atomization energy at 298.15 K (kcal/mol): -1659.2837706511
Atomization enthalpy at 298.15 K (kcal/mol): -1668.766686659
Atomization free energy at 298.15 K (kcal/mol): -1535.1323700191