Molecule SMILES: NC(C#N)C1CC2NC12
Rotational constants A, B, C (GHz): 2.88674, 1.24673, 0.98541
Dipole moment mu (Debye): 5.2789
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1205.4958
Zero-point vibrational energy (Hartree): 0.1491
Internal energy at 0 K (Hartree): -398.082981
Internal energy at 298.15 K (Hartree): -398.074475
Enthalpy at 298.15 K (Hartree): -398.073531
Free energy at 298.15 K (Hartree): -398.116434
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1724.588632281
Atomization energy at 298.15 K (kcal/mol): -1735.248755173
Atomization enthalpy at 298.15 K (kcal/mol): -1745.324667186
Atomization free energy at 298.15 K (kcal/mol): -1602.342976482