Molecule SMILES: CC#CC12CC=CC1N2
Rotational constants A, B, C (GHz): 4.35586, 0.92145, 0.84819
Dipole moment mu (Debye): 1.5726
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1419.5965
Zero-point vibrational energy (Hartree): 0.147875
Internal energy at 0 K (Hartree): -364.773503
Internal energy at 298.15 K (Hartree): -364.764899
Enthalpy at 298.15 K (Hartree): -364.763955
Free energy at 298.15 K (Hartree): -364.808015
Heat capacity at 298.15 K (cal/mol K): 31.809
Atomization energy at 0 K (kcal/mol): -1827.9393645811
Atomization energy at 298.15 K (kcal/mol): -1838.5392466091
Atomization enthalpy at 298.15 K (kcal/mol): -1848.615158622
Atomization free energy at 298.15 K (kcal/mol): -1706.9744546511