Molecule SMILES: C#CC#CCOCC#N
Rotational constants A, B, C (GHz): 6.59287, 0.49607, 0.46404
Dipole moment mu (Debye): 4.4052
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 2171.555
Zero-point vibrational energy (Hartree): 0.097725
Internal energy at 0 K (Hartree): -399.480525
Internal energy at 298.15 K (Hartree): -399.47097
Enthalpy at 298.15 K (Hartree): -399.470026
Free energy at 298.15 K (Hartree): -399.516334
Heat capacity at 298.15 K (cal/mol K): 32.323
Atomization energy at 0 K (kcal/mol): -1508.1024198441
Atomization energy at 298.15 K (kcal/mol): -1514.5507023281
Atomization enthalpy at 298.15 K (kcal/mol): -1522.254630321
Atomization free energy at 298.15 K (kcal/mol): -1414.437288959