Molecule SMILES: NC1(CCC2NC12)C#N
Rotational constants A, B, C (GHz): 2.60921, 1.4868, 1.3282
Dipole moment mu (Debye): 4.1921
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1039.3342
Zero-point vibrational energy (Hartree): 0.150293
Internal energy at 0 K (Hartree): -398.123201
Internal energy at 298.15 K (Hartree): -398.115179
Enthalpy at 298.15 K (Hartree): -398.114235
Free energy at 298.15 K (Hartree): -398.155506
Heat capacity at 298.15 K (cal/mol K): 31.426
Atomization energy at 0 K (kcal/mol): -1749.827044261
Atomization energy at 298.15 K (kcal/mol): -1760.7908815091
Atomization enthalpy at 298.15 K (kcal/mol): -1770.866793522
Atomization free energy at 298.15 K (kcal/mol): -1626.86100813