Molecule SMILES: N#CC1NCCC11CC1
Rotational constants A, B, C (GHz): 2.07069, 1.7731, 1.17466
Dipole moment mu (Debye): 4.8572
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1101.7714
Zero-point vibrational energy (Hartree): 0.161588
Internal energy at 0 K (Hartree): -382.068791
Internal energy at 298.15 K (Hartree): -382.060602
Enthalpy at 298.15 K (Hartree): -382.059658
Free energy at 298.15 K (Hartree): -382.102258
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1864.288450915
Atomization energy at 298.15 K (kcal/mol): -1876.036674413
Atomization enthalpy at 298.15 K (kcal/mol): -1886.705582431
Atomization free energy at 298.15 K (kcal/mol): -1735.674206275