Molecule SMILES: N#CC1C=C2CC3C2N13
Rotational constants A, B, C (GHz): 3.78531, 1.42392, 1.36421
Dipole moment mu (Debye): 3.9579
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 955.8925
Zero-point vibrational energy (Hartree): 0.113288
Internal energy at 0 K (Hartree): -379.547531
Internal energy at 298.15 K (Hartree): -379.540811
Enthalpy at 298.15 K (Hartree): -379.539867
Free energy at 298.15 K (Hartree): -379.578703
Heat capacity at 298.15 K (cal/mol K): 26.631
Atomization energy at 0 K (kcal/mol): -1537.878349403
Atomization energy at 298.15 K (kcal/mol): -1546.9941726461
Atomization enthalpy at 298.15 K (kcal/mol): -1555.291096644
Atomization free energy at 298.15 K (kcal/mol): -1434.5658951521