Molecule SMILES: N#CCC12NC3C1CC23
Rotational constants A, B, C (GHz): 3.66605, 1.2337, 1.13649
Dipole moment mu (Debye): 3.71
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1101.7989
Zero-point vibrational energy (Hartree): 0.137236
Internal energy at 0 K (Hartree): -380.790666
Internal energy at 298.15 K (Hartree): -380.783304
Enthalpy at 298.15 K (Hartree): -380.78236
Free energy at 298.15 K (Hartree): -380.822993
Heat capacity at 298.15 K (cal/mol K): 28.455
Atomization energy at 0 K (kcal/mol): -1690.105130204
Atomization energy at 298.15 K (kcal/mol): -1700.595198157
Atomization enthalpy at 298.15 K (kcal/mol): -1710.078114165
Atomization free energy at 298.15 K (kcal/mol): -1574.146487076