Molecule SMILES: CC#CC1C2CC(=O)N12
Rotational constants A, B, C (GHz): 2.87958, 1.1514, 0.98432
Dipole moment mu (Debye): 3.8765
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1251.4953
Zero-point vibrational energy (Hartree): 0.122638
Internal energy at 0 K (Hartree): -400.703781
Internal energy at 298.15 K (Hartree): -400.69507
Enthalpy at 298.15 K (Hartree): -400.694126
Free energy at 298.15 K (Hartree): -400.738601
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -1647.8549492341
Atomization energy at 298.15 K (kcal/mol): -1656.6099548021
Atomization enthalpy at 298.15 K (kcal/mol): -1665.499874805
Atomization free energy at 298.15 K (kcal/mol): -1540.1982501761