Molecule SMILES: N#CC1C2NC3(CC3)C12
Rotational constants A, B, C (GHz): 2.87555, 1.50472, 1.21878
Dipole moment mu (Debye): 5.3652
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1047.9407
Zero-point vibrational energy (Hartree): 0.136651
Internal energy at 0 K (Hartree): -380.814311
Internal energy at 298.15 K (Hartree): -380.806632
Enthalpy at 298.15 K (Hartree): -380.805688
Free energy at 298.15 K (Hartree): -380.84654
Heat capacity at 298.15 K (cal/mol K): 29.97
Atomization energy at 0 K (kcal/mol): -1704.942580509
Atomization energy at 298.15 K (kcal/mol): -1715.233728109
Atomization enthalpy at 298.15 K (kcal/mol): -1724.716644117
Atomization free energy at 298.15 K (kcal/mol): -1588.922441499