Molecule SMILES: N#CC1=NCC2CC2N1
Rotational constants A, B, C (GHz): 3.88773, 1.23944, 1.03173
Dipole moment mu (Debye): 5.3727
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1129.4761
Zero-point vibrational energy (Hartree): 0.127003
Internal energy at 0 K (Hartree): -396.937012
Internal energy at 298.15 K (Hartree): -396.929513
Enthalpy at 298.15 K (Hartree): -396.928569
Free energy at 298.15 K (Hartree): -396.969149
Heat capacity at 298.15 K (cal/mol K): 28.654
Atomization energy at 0 K (kcal/mol): -1633.334390974
Atomization energy at 298.15 K (kcal/mol): -1642.849309941
Atomization enthalpy at 298.15 K (kcal/mol): -1651.739229944
Atomization free energy at 298.15 K (kcal/mol): -1523.633895103