Molecule SMILES: N#CC#CC1=NCCN1
Rotational constants A, B, C (GHz): 7.8497, 0.66846, 0.62227
Dipole moment mu (Debye): 5.5568
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1678.2839
Zero-point vibrational energy (Hartree): 0.102911
Internal energy at 0 K (Hartree): -395.72461
Internal energy at 298.15 K (Hartree): -395.716635
Enthalpy at 298.15 K (Hartree): -395.715691
Free energy at 298.15 K (Hartree): -395.757942
Heat capacity at 298.15 K (cal/mol K): 28.273
Atomization energy at 0 K (kcal/mol): -1500.39284427
Atomization energy at 298.15 K (kcal/mol): -1507.831963465
Atomization enthalpy at 298.15 K (kcal/mol): -1515.535891458
Atomization free energy at 298.15 K (kcal/mol): -1404.813183426