Molecule SMILES: NC1(C#N)C2C3CC1N23
Rotational constants A, B, C (GHz): 3.34966, 1.5451, 1.33952
Dipole moment mu (Debye): 5.2828
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 964.9452
Zero-point vibrational energy (Hartree): 0.125967
Internal energy at 0 K (Hartree): -396.869319
Internal energy at 298.15 K (Hartree): -396.861967
Enthalpy at 298.15 K (Hartree): -396.861023
Free energy at 298.15 K (Hartree): -396.900839
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1590.856424237
Atomization energy at 298.15 K (kcal/mol): -1600.463587027
Atomization enthalpy at 298.15 K (kcal/mol): -1609.35350703
Atomization free energy at 298.15 K (kcal/mol): -1480.768755313