Molecule SMILES: N#CC12CC3CC1N23
Rotational constants A, B, C (GHz): 5.54797, 1.72545, 1.55409
Dipole moment mu (Debye): 4.8692
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 807.8171
Zero-point vibrational energy (Hartree): 0.10937
Internal energy at 0 K (Hartree): -341.538407
Internal energy at 298.15 K (Hartree): -341.532381
Enthalpy at 298.15 K (Hartree): -341.531437
Free energy at 298.15 K (Hartree): -341.568455
Heat capacity at 298.15 K (cal/mol K): 23.451
Atomization energy at 0 K (kcal/mol): -1436.001008235
Atomization energy at 298.15 K (kcal/mol): -1444.663142471
Atomization enthalpy at 298.15 K (kcal/mol): -1452.367697973
Atomization free energy at 298.15 K (kcal/mol): -1341.110352273