Molecule SMILES: N#CC1CC2C3CN3C12
Rotational constants A, B, C (GHz): 3.01334, 1.59414, 1.31247
Dipole moment mu (Debye): 4.5294
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 984.968
Zero-point vibrational energy (Hartree): 0.137907
Internal energy at 0 K (Hartree): -380.807282
Internal energy at 298.15 K (Hartree): -380.800207
Enthalpy at 298.15 K (Hartree): -380.799263
Free energy at 298.15 K (Hartree): -380.838736
Heat capacity at 298.15 K (cal/mol K): 28.146
Atomization energy at 0 K (kcal/mol): -1700.531819748
Atomization energy at 298.15 K (kcal/mol): -1711.2019827841
Atomization enthalpy at 298.15 K (kcal/mol): -1720.684898792
Atomization free energy at 298.15 K (kcal/mol): -1584.025361263