Molecule SMILES: CCC#CCOCC#N
Rotational constants A, B, C (GHz): 4.97748, 0.47841, 0.45368
Dipole moment mu (Debye): 4.7401
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 2377.3992
Zero-point vibrational energy (Hartree): 0.144764
Internal energy at 0 K (Hartree): -401.917985
Internal energy at 298.15 K (Hartree): -401.907361
Enthalpy at 298.15 K (Hartree): -401.906417
Free energy at 298.15 K (Hartree): -401.956688
Heat capacity at 298.15 K (cal/mol K): 35.12
Atomization energy at 0 K (kcal/mol): -1781.9272671561
Atomization energy at 298.15 K (kcal/mol): -1791.258953495
Atomization enthalpy at 298.15 K (kcal/mol): -1801.334865508
Atomization free energy at 298.15 K (kcal/mol): -1663.336223773