Molecule SMILES: C#CC1C2CC3CC1N23
Rotational constants A, B, C (GHz): 3.1276, 1.54058, 1.4719
Dipole moment mu (Debye): 1.2875
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 971.9179
Zero-point vibrational energy (Hartree): 0.149297
Internal energy at 0 K (Hartree): -364.722922
Internal energy at 298.15 K (Hartree): -364.715798
Enthalpy at 298.15 K (Hartree): -364.714854
Free energy at 298.15 K (Hartree): -364.754291
Heat capacity at 298.15 K (cal/mol K): 29.003
Atomization energy at 0 K (kcal/mol): -1796.199331852
Atomization energy at 298.15 K (kcal/mol): -1807.7279272001
Atomization enthalpy at 298.15 K (kcal/mol): -1817.803839213
Atomization free energy at 298.15 K (kcal/mol): -1673.2621611351