Molecule SMILES: O=CC#CC1CN2CC12
Rotational constants A, B, C (GHz): 5.10051, 0.71413, 0.69319
Dipole moment mu (Debye): 2.706
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1597.2596
Zero-point vibrational energy (Hartree): 0.123674
Internal energy at 0 K (Hartree): -400.671903
Internal energy at 298.15 K (Hartree): -400.663482
Enthalpy at 298.15 K (Hartree): -400.662538
Free energy at 298.15 K (Hartree): -400.706893
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1627.8512173321
Atomization energy at 298.15 K (kcal/mol): -1636.7882005101
Atomization enthalpy at 298.15 K (kcal/mol): -1645.678120513
Atomization free energy at 298.15 K (kcal/mol): -1520.301194804