Molecule SMILES: CN1CC2NC(C#N)C12
Rotational constants A, B, C (GHz): 2.48553, 1.54033, 1.10588
Dipole moment mu (Debye): 5.3362
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1122.8163
Zero-point vibrational energy (Hartree): 0.14831
Internal energy at 0 K (Hartree): -398.078639
Internal energy at 298.15 K (Hartree): -398.070341
Enthalpy at 298.15 K (Hartree): -398.069397
Free energy at 298.15 K (Hartree): -398.111731
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1721.863988203
Atomization energy at 298.15 K (kcal/mol): -1732.654632967
Atomization enthalpy at 298.15 K (kcal/mol): -1742.73054498
Atomization free energy at 298.15 K (kcal/mol): -1599.391801655