Molecule SMILES: NC12C3CC1(NC23)C#N
Rotational constants A, B, C (GHz): 2.7165, 1.56747, 1.34485
Dipole moment mu (Debye): 3.8823
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 991.7189
Zero-point vibrational energy (Hartree): 0.126324
Internal energy at 0 K (Hartree): -396.869731
Internal energy at 298.15 K (Hartree): -396.862327
Enthalpy at 298.15 K (Hartree): -396.861383
Free energy at 298.15 K (Hartree): -396.901397
Heat capacity at 298.15 K (cal/mol K): 29.369
Atomization energy at 0 K (kcal/mol): -1591.114957945
Atomization energy at 298.15 K (kcal/mol): -1600.689490267
Atomization enthalpy at 298.15 K (kcal/mol): -1609.57941027
Atomization free energy at 298.15 K (kcal/mol): -1481.118905335