Molecule SMILES: N#CC1C2CC3(CC3)N12
Rotational constants A, B, C (GHz): 2.74629, 1.62766, 1.28904
Dipole moment mu (Debye): 3.1454
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1010.1729
Zero-point vibrational energy (Hartree): 0.136488
Internal energy at 0 K (Hartree): -380.819257
Internal energy at 298.15 K (Hartree): -380.811628
Enthalpy at 298.15 K (Hartree): -380.810684
Free energy at 298.15 K (Hartree): -380.851301
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1708.046240023
Atomization energy at 298.15 K (kcal/mol): -1718.368763073
Atomization enthalpy at 298.15 K (kcal/mol): -1727.851679081
Atomization free energy at 298.15 K (kcal/mol): -1591.910011848