Molecule SMILES: N#CC#CC12CN(C1)C2
Rotational constants A, B, C (GHz): 6.59541, 0.69795, 0.69794
Dipole moment mu (Debye): 3.3791
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1571.27
Zero-point vibrational energy (Hartree): 0.114293
Internal energy at 0 K (Hartree): -379.575367
Internal energy at 298.15 K (Hartree): -379.567912
Enthalpy at 298.15 K (Hartree): -379.566968
Free energy at 298.15 K (Hartree): -379.60806
Heat capacity at 298.15 K (cal/mol K): 27.843
Atomization energy at 0 K (kcal/mol): -1555.3456899271
Atomization energy at 298.15 K (kcal/mol): -1564.000294055
Atomization enthalpy at 298.15 K (kcal/mol): -1572.297218053
Atomization free energy at 298.15 K (kcal/mol): -1452.9876768651