Molecule SMILES: N#CC1NCC2NC12
Rotational constants A, B, C (GHz): 4.34367, 1.73012, 1.4166
Dipole moment mu (Debye): 5.7024
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 865.4388
Zero-point vibrational energy (Hartree): 0.121634
Internal energy at 0 K (Hartree): -358.820453
Internal energy at 298.15 K (Hartree): -358.813753
Enthalpy at 298.15 K (Hartree): -358.812809
Free energy at 298.15 K (Hartree): -358.851401
Heat capacity at 298.15 K (cal/mol K): 25.456
Atomization energy at 0 K (kcal/mol): -1464.040620391
Atomization energy at 298.15 K (kcal/mol): -1473.167738796
Atomization enthalpy at 298.15 K (kcal/mol): -1481.465290303
Atomization free energy at 298.15 K (kcal/mol): -1362.721134724