Molecule SMILES: N#CCC1CCO1
Rotational constants A, B, C (GHz): 7.72508, 1.54827, 1.37752
Dipole moment mu (Debye): 5.4171
Isotropic polarizability alpha (Bohr^3): 57.89
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 848.9641
Zero-point vibrational energy (Hartree): 0.113875
Internal energy at 0 K (Hartree): -324.570872
Internal energy at 298.15 K (Hartree): -324.564007
Enthalpy at 298.15 K (Hartree): -324.563063
Free energy at 298.15 K (Hartree): -324.602488
Heat capacity at 298.15 K (cal/mol K): 23.646
Atomization energy at 0 K (kcal/mol): -1372.149457449
Atomization energy at 298.15 K (kcal/mol): -1380.284484125
Atomization enthalpy at 298.15 K (kcal/mol): -1387.989667136
Atomization free energy at 298.15 K (kcal/mol): -1280.736456365