Molecule SMILES: N#CC12C3C4CC(C14)N23
Rotational constants A, B, C (GHz): 5.19934, 1.31158, 1.299
Dipole moment mu (Debye): 5.1013
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 973.1731
Zero-point vibrational energy (Hartree): 0.114891
Internal energy at 0 K (Hartree): -379.595132
Internal energy at 298.15 K (Hartree): -379.588917
Enthalpy at 298.15 K (Hartree): -379.587972
Free energy at 298.15 K (Hartree): -379.625702
Heat capacity at 298.15 K (cal/mol K): 25.119
Atomization energy at 0 K (kcal/mol): -1567.748405312
Atomization energy at 298.15 K (kcal/mol): -1577.1811206
Atomization enthalpy at 298.15 K (kcal/mol): -1585.477417089
Atomization free energy at 298.15 K (kcal/mol): -1464.058190643