Molecule SMILES: N#CC12CNC1CN2
Rotational constants A, B, C (GHz): 3.58923, 1.92515, 1.54333
Dipole moment mu (Debye): 3.9527
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 834.3284
Zero-point vibrational energy (Hartree): 0.120977
Internal energy at 0 K (Hartree): -358.796107
Internal energy at 298.15 K (Hartree): -358.789221
Enthalpy at 298.15 K (Hartree): -358.788277
Free energy at 298.15 K (Hartree): -358.827306
Heat capacity at 298.15 K (cal/mol K): 25.919
Atomization energy at 0 K (kcal/mol): -1448.763286277
Atomization energy at 298.15 K (kcal/mol): -1457.773688008
Atomization enthalpy at 298.15 K (kcal/mol): -1466.071239515
Atomization free energy at 298.15 K (kcal/mol): -1347.601305369