Molecule SMILES: NC12C3CC1NC23C#N
Rotational constants A, B, C (GHz): 2.77358, 1.56772, 1.30096
Dipole moment mu (Debye): 5.5871
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1003.5994
Zero-point vibrational energy (Hartree): 0.126387
Internal energy at 0 K (Hartree): -396.869283
Internal energy at 298.15 K (Hartree): -396.861852
Enthalpy at 298.15 K (Hartree): -396.860907
Free energy at 298.15 K (Hartree): -396.900975
Heat capacity at 298.15 K (cal/mol K): 29.302
Atomization energy at 0 K (kcal/mol): -1590.833833913
Atomization energy at 298.15 K (kcal/mol): -1600.391423492
Atomization enthalpy at 298.15 K (kcal/mol): -1609.280715986
Atomization free energy at 298.15 K (kcal/mol): -1480.854096537