Molecule SMILES: N#CC1=NC2CC2CN1
Rotational constants A, B, C (GHz): 4.01159, 1.23724, 1.03666
Dipole moment mu (Debye): 5.3685
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1124.1645
Zero-point vibrational energy (Hartree): 0.127203
Internal energy at 0 K (Hartree): -396.938466
Internal energy at 298.15 K (Hartree): -396.930987
Enthalpy at 298.15 K (Hartree): -396.930043
Free energy at 298.15 K (Hartree): -396.970487
Heat capacity at 298.15 K (cal/mol K): 28.598
Atomization energy at 0 K (kcal/mol): -1634.24678906
Atomization energy at 298.15 K (kcal/mol): -1643.7742582071
Atomization enthalpy at 298.15 K (kcal/mol): -1652.66417821
Atomization free energy at 298.15 K (kcal/mol): -1524.473502145