Molecule SMILES: N#CC1NCC2CNC12
Rotational constants A, B, C (GHz): 2.72508, 1.56563, 1.18711
Dipole moment mu (Debye): 5.8541
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1059.9401
Zero-point vibrational energy (Hartree): 0.151322
Internal energy at 0 K (Hartree): -398.10976
Internal energy at 298.15 K (Hartree): -398.102111
Enthalpy at 298.15 K (Hartree): -398.101167
Free energy at 298.15 K (Hartree): -398.142343
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1741.392695792
Atomization energy at 298.15 K (kcal/mol): -1752.590593897
Atomization enthalpy at 298.15 K (kcal/mol): -1762.66650591
Atomization free energy at 298.15 K (kcal/mol): -1618.601107163