Molecule SMILES: CCC#CCC(=N)OC
Rotational constants A, B, C (GHz): 3.74482, 0.62133, 0.56791
Dipole moment mu (Debye): 2.218
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 2032.0436
Zero-point vibrational energy (Hartree): 0.168826
Internal energy at 0 K (Hartree): -403.130387
Internal energy at 298.15 K (Hartree): -403.119572
Enthalpy at 298.15 K (Hartree): -403.118628
Free energy at 298.15 K (Hartree): -403.168667
Heat capacity at 298.15 K (cal/mol K): 36.995
Atomization energy at 0 K (kcal/mol): -1914.8688138601
Atomization energy at 298.15 K (kcal/mol): -1925.8577514681
Atomization enthalpy at 298.15 K (kcal/mol): -1937.119655491
Atomization free energy at 298.15 K (kcal/mol): -1782.6413723981