Molecule SMILES: N#CC12C3C4CC1N2C34
Rotational constants A, B, C (GHz): 4.07602, 1.48308, 1.37131
Dipole moment mu (Debye): 5.0799
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 935.9737
Zero-point vibrational energy (Hartree): 0.115044
Internal energy at 0 K (Hartree): -379.626743
Internal energy at 298.15 K (Hartree): -379.620485
Enthalpy at 298.15 K (Hartree): -379.619541
Free energy at 298.15 K (Hartree): -379.657333
Heat capacity at 298.15 K (cal/mol K): 25.389
Atomization energy at 0 K (kcal/mol): -1587.584592311
Atomization energy at 298.15 K (kcal/mol): -1596.990324712
Atomization enthalpy at 298.15 K (kcal/mol): -1605.28724871
Atomization free energy at 298.15 K (kcal/mol): -1483.906927822