Molecule SMILES: OCC#CC1CC2CN12
Rotational constants A, B, C (GHz): 4.086, 0.75173, 0.73689
Dipole moment mu (Debye): 2.1243
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1594.9446
Zero-point vibrational energy (Hartree): 0.147367
Internal energy at 0 K (Hartree): -401.858802
Internal energy at 298.15 K (Hartree): -401.849859
Enthalpy at 298.15 K (Hartree): -401.848915
Free energy at 298.15 K (Hartree): -401.894134
Heat capacity at 298.15 K (cal/mol K): 32.243
Atomization energy at 0 K (kcal/mol): -1744.7894020091
Atomization energy at 298.15 K (kcal/mol): -1755.1759309771
Atomization enthalpy at 298.15 K (kcal/mol): -1765.25184299
Atomization free energy at 298.15 K (kcal/mol): -1624.0830257871