Molecule SMILES: N#CC12CC1NCC=C2
Rotational constants A, B, C (GHz): 3.46892, 1.33439, 1.13259
Dipole moment mu (Debye): 4.2506
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1085.298
Zero-point vibrational energy (Hartree): 0.138806
Internal energy at 0 K (Hartree): -380.872571
Internal energy at 298.15 K (Hartree): -380.86511
Enthalpy at 298.15 K (Hartree): -380.864166
Free energy at 298.15 K (Hartree): -380.90428
Heat capacity at 298.15 K (cal/mol K): 29.579
Atomization energy at 0 K (kcal/mol): -1741.501254849
Atomization energy at 298.15 K (kcal/mol): -1751.9291994111
Atomization enthalpy at 298.15 K (kcal/mol): -1761.412115419
Atomization free energy at 298.15 K (kcal/mol): -1625.1548111591