Molecule SMILES: CC1(C#N)C2NC2C1N
Rotational constants A, B, C (GHz): 2.46652, 1.4425, 1.31553
Dipole moment mu (Debye): 4.6931
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1064.6569
Zero-point vibrational energy (Hartree): 0.148402
Internal energy at 0 K (Hartree): -398.09316
Internal energy at 298.15 K (Hartree): -398.08449
Enthalpy at 298.15 K (Hartree): -398.083546
Free energy at 298.15 K (Hartree): -398.126024
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1730.976046392
Atomization energy at 298.15 K (kcal/mol): -1741.5332578081
Atomization enthalpy at 298.15 K (kcal/mol): -1751.609169821
Atomization free energy at 298.15 K (kcal/mol): -1608.360787792