Molecule SMILES: N#CC12CC1N1CCC21
Rotational constants A, B, C (GHz): 3.94078, 1.29035, 1.16775
Dipole moment mu (Debye): 4.3984
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1069.7065
Zero-point vibrational energy (Hartree): 0.137875
Internal energy at 0 K (Hartree): -380.813682
Internal energy at 298.15 K (Hartree): -380.80655
Enthalpy at 298.15 K (Hartree): -380.805606
Free energy at 298.15 K (Hartree): -380.845163
Heat capacity at 298.15 K (cal/mol K): 28.336
Atomization energy at 0 K (kcal/mol): -1704.547877348
Atomization energy at 298.15 K (kcal/mol): -1715.1822723711
Atomization enthalpy at 298.15 K (kcal/mol): -1724.665188379
Atomization free energy at 298.15 K (kcal/mol): -1588.058361606