Molecule SMILES: N#CC1(CCN1)C1CN1
Rotational constants A, B, C (GHz): 2.54234, 1.43895, 1.1574
Dipole moment mu (Debye): 2.6503
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1119.3861
Zero-point vibrational energy (Hartree): 0.149174
Internal energy at 0 K (Hartree): -398.08626
Internal energy at 298.15 K (Hartree): -398.077842
Enthalpy at 298.15 K (Hartree): -398.076898
Free energy at 298.15 K (Hartree): -398.119604
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1726.646234292
Atomization energy at 298.15 K (kcal/mol): -1737.361577976
Atomization enthalpy at 298.15 K (kcal/mol): -1747.437489989
Atomization free energy at 298.15 K (kcal/mol): -1604.332180012