Molecule SMILES: OCC(O)(C#C)C#N
Rotational constants A, B, C (GHz): 2.60213, 1.8153, 1.40381
Dipole moment mu (Debye): 2.89
Isotropic polarizability alpha (Bohr^3): 60.19
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 904.7175
Zero-point vibrational energy (Hartree): 0.092783
Internal energy at 0 K (Hartree): -398.556112
Internal energy at 298.15 K (Hartree): -398.54769
Enthalpy at 298.15 K (Hartree): -398.546746
Free energy at 298.15 K (Hartree): -398.588783
Heat capacity at 298.15 K (cal/mol K): 30.349
Atomization energy at 0 K (kcal/mol): -1322.706140812
Atomization energy at 298.15 K (kcal/mol): -1328.975583231
Atomization enthalpy at 298.15 K (kcal/mol): -1336.087142728
Atomization free energy at 298.15 K (kcal/mol): -1235.942981418