Molecule SMILES: N#CC1=NC2CCC2N1
Rotational constants A, B, C (GHz): 4.60746, 1.13461, 1.02269
Dipole moment mu (Debye): 4.9908
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1151.5403
Zero-point vibrational energy (Hartree): 0.1268
Internal energy at 0 K (Hartree): -396.939453
Internal energy at 298.15 K (Hartree): -396.932046
Enthalpy at 298.15 K (Hartree): -396.931102
Free energy at 298.15 K (Hartree): -396.971711
Heat capacity at 298.15 K (cal/mol K): 28.089
Atomization energy at 0 K (kcal/mol): -1634.866140443
Atomization energy at 298.15 K (kcal/mol): -1644.4387902381
Atomization enthalpy at 298.15 K (kcal/mol): -1653.328710241
Atomization free energy at 298.15 K (kcal/mol): -1525.241573161