Molecule SMILES: N#CC12CC3CC3C1N2
Rotational constants A, B, C (GHz): 4.12287, 1.27538, 1.14055
Dipole moment mu (Debye): 5.4204
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1075.0107
Zero-point vibrational energy (Hartree): 0.13852
Internal energy at 0 K (Hartree): -380.851683
Internal energy at 298.15 K (Hartree): -380.84454
Enthalpy at 298.15 K (Hartree): -380.843596
Free energy at 298.15 K (Hartree): -380.883118
Heat capacity at 298.15 K (cal/mol K): 28.605
Atomization energy at 0 K (kcal/mol): -1728.393846857
Atomization energy at 298.15 K (kcal/mol): -1739.0213392811
Atomization enthalpy at 298.15 K (kcal/mol): -1748.504255289
Atomization free energy at 298.15 K (kcal/mol): -1611.8754657011