Molecule SMILES: N#CCC12CN3C1CC23
Rotational constants A, B, C (GHz): 3.71713, 1.20521, 1.10803
Dipole moment mu (Debye): 3.5405
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1117.7025
Zero-point vibrational energy (Hartree): 0.136812
Internal energy at 0 K (Hartree): -380.785821
Internal energy at 298.15 K (Hartree): -380.778405
Enthalpy at 298.15 K (Hartree): -380.777461
Free energy at 298.15 K (Hartree): -380.818268
Heat capacity at 298.15 K (cal/mol K): 28.484
Atomization energy at 0 K (kcal/mol): -1687.064849099
Atomization energy at 298.15 K (kcal/mol): -1697.5210315661
Atomization enthalpy at 298.15 K (kcal/mol): -1707.003947574
Atomization free energy at 298.15 K (kcal/mol): -1571.181507051