Molecule SMILES: N#CC1C2C3CN2C13
Rotational constants A, B, C (GHz): 6.80333, 1.53746, 1.47424
Dipole moment mu (Debye): 3.0353
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 838.2485
Zero-point vibrational energy (Hartree): 0.10878
Internal energy at 0 K (Hartree): -341.49266
Internal energy at 298.15 K (Hartree): -341.486696
Enthalpy at 298.15 K (Hartree): -341.485751
Free energy at 298.15 K (Hartree): -341.522781
Heat capacity at 298.15 K (cal/mol K): 23.034
Atomization energy at 0 K (kcal/mol): -1407.294354012
Atomization energy at 298.15 K (kcal/mol): -1415.995393806
Atomization enthalpy at 298.15 K (kcal/mol): -1423.699321799
Atomization free energy at 298.15 K (kcal/mol): -1312.449506207