Molecule SMILES: N#CC12CNC1=NCC2
Rotational constants A, B, C (GHz): 2.3442, 1.85258, 1.33838
Dipole moment mu (Debye): 4.49
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 978.4945
Zero-point vibrational energy (Hartree): 0.127105
Internal energy at 0 K (Hartree): -396.9191
Internal energy at 298.15 K (Hartree): -396.911806
Enthalpy at 298.15 K (Hartree): -396.910862
Free energy at 298.15 K (Hartree): -396.950806
Heat capacity at 298.15 K (cal/mol K): 28.131
Atomization energy at 0 K (kcal/mol): -1622.094449766
Atomization energy at 298.15 K (kcal/mol): -1631.738008078
Atomization enthalpy at 298.15 K (kcal/mol): -1640.627928081
Atomization free energy at 298.15 K (kcal/mol): -1512.123497516