Molecule SMILES: N#CC1C2NC2C2CN12
Rotational constants A, B, C (GHz): 2.9252, 1.6996, 1.35602
Dipole moment mu (Debye): 5.3354
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 949.303
Zero-point vibrational energy (Hartree): 0.126951
Internal energy at 0 K (Hartree): -396.883755
Internal energy at 298.15 K (Hartree): -396.876853
Enthalpy at 298.15 K (Hartree): -396.875909
Free energy at 298.15 K (Hartree): -396.9151
Heat capacity at 298.15 K (cal/mol K): 27.297
Atomization energy at 0 K (kcal/mol): -1599.915144161
Atomization energy at 298.15 K (kcal/mol): -1609.804686001
Atomization enthalpy at 298.15 K (kcal/mol): -1618.694606004
Atomization free energy at 298.15 K (kcal/mol): -1489.717661162