Molecule SMILES: N#CC1C2CC3CN2C13
Rotational constants A, B, C (GHz): 4.16882, 1.37873, 1.31343
Dipole moment mu (Debye): 3.2208
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 988.443
Zero-point vibrational energy (Hartree): 0.139643
Internal energy at 0 K (Hartree): -380.831149
Internal energy at 298.15 K (Hartree): -380.824686
Enthalpy at 298.15 K (Hartree): -380.823742
Free energy at 298.15 K (Hartree): -380.861997
Heat capacity at 298.15 K (cal/mol K): 26.363
Atomization energy at 0 K (kcal/mol): -1715.508577051
Atomization energy at 298.15 K (kcal/mol): -1726.562775595
Atomization enthalpy at 298.15 K (kcal/mol): -1736.045691603
Atomization free energy at 298.15 K (kcal/mol): -1598.621848112