Molecule SMILES: N#CC1C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.18968, 1.54432, 1.48375
Dipole moment mu (Debye): 3.4985
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 943.2909
Zero-point vibrational energy (Hartree): 0.138932
Internal energy at 0 K (Hartree): -380.819769
Internal energy at 298.15 K (Hartree): -380.813058
Enthalpy at 298.15 K (Hartree): -380.812114
Free energy at 298.15 K (Hartree): -380.850911
Heat capacity at 298.15 K (cal/mol K): 26.86
Atomization energy at 0 K (kcal/mol): -1708.367524631
Atomization energy at 298.15 K (kcal/mol): -1719.2661009431
Atomization enthalpy at 298.15 K (kcal/mol): -1728.749016951
Atomization free energy at 298.15 K (kcal/mol): -1591.665283338